Showing metabocard for Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc (HMDB0006625)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2007-05-28 09:53:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-14 15:18:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0006625 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make neu5ac(2->3)gal(1->4)glcnac(1->2) man(1->3)neu5ac(2->3)gal(1->4)glcnac(1->2)man(1->6)man(1->4)glcnac(1->4)glcnac a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0006625 (Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc)
Mrv0541 02231220462D
154164 0 0 1 0 999 V2000
18.8189 -13.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3900 -13.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9623 -11.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6768 -13.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6754 -15.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5320 -15.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5333 -14.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6742 -15.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6754 -7.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8175 -7.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8201 -12.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5471 -16.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8175 -14.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5333 -9.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8189 -8.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6425 -6.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9623 -10.2566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9610 -9.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5346 -11.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6768 -9.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8189 -11.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2478 -13.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5320 -13.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3900 -15.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6768 -11.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1030 -16.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6754 -9.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8189 -16.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6742 -13.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2465 -6.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6905 -17.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8175 -9.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.6781 -11.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4050 -4.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5333 -7.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9623 -6.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8327 -18.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6754 -16.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2925 -6.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5346 -13.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8201 -14.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9623 -15.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3900 -6.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8175 -12.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0242 -15.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5320 -10.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1183 -16.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3886 -6.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8800 -4.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3924 -13.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2617 -14.9045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1030 -8.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3911 -6.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.6781 -10.2566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3900 -13.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6893 -17.5711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5300 -4.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5346 -10.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7615 -10.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6905 -18.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8175 -4.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3924 -13.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9610 -13.1441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.1057 -10.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.1043 -10.2566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2617 -18.8086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0550 -4.8131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.9635 -13.9691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.5333 -12.7316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1043 -14.3816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2465 -15.2066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.5333 -11.9066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.2478 -13.1441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9610 -13.9691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2465 -14.3816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8189 -13.9691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.2478 -11.4941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.9623 -12.7316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6754 -14.3816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.3911 -12.7316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9610 -15.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3886 -15.2066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.1043 -15.2066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.3911 -11.9066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3900 -8.1941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1030 -15.6191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8175 -15.2066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.1057 -11.4941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5320 -8.1941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.3900 -9.0191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1043 -9.4316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.8189 -15.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2617 -16.3335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.1057 -13.1441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3886 -14.3816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.8189 -9.0191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.2478 -9.0191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.5333 -15.2066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2465 -7.7816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.8201 -11.9066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2617 -17.9835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8175 -6.9566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1043 -7.7816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5471 -17.5711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9610 -8.1941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9761 -16.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9761 -17.5711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1030 -13.9691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5320 -9.0191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6425 -5.5276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0550 -6.2420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.2478 -10.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9623 -9.4316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4050 -6.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8175 -5.5276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.2478 -8.1941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2465 -9.4316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.9623 -7.7816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.2491 -11.9066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8327 -17.9835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.6768 -8.1941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9610 -16.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8800 -6.2420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.2491 -12.7316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.1057 -13.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9635 -11.4941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.2478 -15.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1043 -6.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9635 -13.1441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1030 -13.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8492 -15.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2465 -10.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1183 -17.5711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1030 -7.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2925 -5.5276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.6781 -12.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3911 -7.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6754 -12.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9635 -10.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8201 -10.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5740 -10.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4037 -17.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1175 -5.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9761 -19.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6425 -4.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6754 -11.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8201 -9.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8563 -11.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6781 -14.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9761 -20.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0550 -3.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6781 -15.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9756 -17.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3850 -6.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
69 1 1 1 0 0 0
76 1 1 1 0 0 0
70 2 1 6 0 0 0
79 2 1 6 0 0 0
3 77 1 0 0 0 0
3 78 1 0 0 0 0
78 4 1 1 0 0 0
80 4 1 1 0 0 0
5 79 1 0 0 0 0
5 81 1 0 0 0 0
71 6 1 1 0 0 0
87 6 1 1 0 0 0
7 76 1 0 0 0 0
7 98 1 0 0 0 0
82 8 1 1 0 0 0
93 8 1 6 0 0 0
85 9 1 6 0 0 0
105 9 1 6 0 0 0
89 10 1 6 0 0 0
102 10 1 6 0 0 0
11 94 1 0 0 0 0
11100 1 0 0 0 0
12 93 1 0 0 0 0
12104 1 0 0 0 0
13 87 1 0 0 0 0
13108 1 0 0 0 0
96 14 1 1 0 0 0
97 14 1 1 0 0 0
15 96 1 0 0 0 0
15103 1 0 0 0 0
16102 1 0 0 0 0
16111 1 0 0 0 0
17112 1 0 0 0 0
113 17 1 6 0 0 0
18105 1 0 0 0 0
18117 1 0 0 0 0
100 19 1 6 0 0 0
119 19 1 6 0 0 0
20113 1 0 0 0 0
20121 1 0 0 0 0
72 21 1 6 0 0 0
73 22 1 1 0 0 0
75 23 1 6 0 0 0
83 24 1 6 0 0 0
84 25 1 6 0 0 0
86 26 1 6 0 0 0
90 27 1 1 0 0 0
92 28 1 1 0 0 0
95 29 1 1 0 0 0
99 30 1 1 0 0 0
107 31 1 6 0 0 0
109 32 1 6 0 0 0
33126 1 0 0 0 0
33136 1 0 0 0 0
115 34 1 6 0 0 0
116 35 1 1 0 0 0
118 36 1 6 0 0 0
120 37 1 6 0 0 0
38122 1 0 0 0 0
123 39 1 1 0 0 0
124 40 1 1 0 0 0
41125 1 0 0 0 0
42127 1 0 0 0 0
43128 1 0 0 0 0
44130 1 0 0 0 0
45131 1 0 0 0 0
46132 1 0 0 0 0
133 47 1 1 0 0 0
48134 1 0 0 0 0
135 49 1 6 0 0 0
50136 1 0 0 0 0
51131 2 0 0 0 0
52134 2 0 0 0 0
53137 1 0 0 0 0
54139 1 0 0 0 0
55138 2 0 0 0 0
56142 1 0 0 0 0
57143 1 0 0 0 0
58140 2 0 0 0 0
59141 2 0 0 0 0
60144 2 0 0 0 0
61145 2 0 0 0 0
62149 2 0 0 0 0
74 63 1 1 0 0 0
63138 1 0 0 0 0
88 64 1 1 0 0 0
64140 1 0 0 0 0
91 65 1 6 0 0 0
65141 1 0 0 0 0
101 66 1 1 0 0 0
66144 1 0 0 0 0
110 67 1 1 0 0 0
67145 1 0 0 0 0
129 68 1 6 0 0 0
68149 1 0 0 0 0
69 72 1 0 0 0 0
69 73 1 0 0 0 0
70 76 1 0 0 0 0
70 83 1 0 0 0 0
71 75 1 0 0 0 0
71 81 1 0 0 0 0
72 77 1 0 0 0 0
73 78 1 0 0 0 0
74 75 1 0 0 0 0
74 79 1 0 0 0 0
77112 1 1 0 0 0
80 84 1 0 0 0 0
80 94 1 0 0 0 0
81122 1 6 0 0 0
82 86 1 0 0 0 0
82 95 1 0 0 0 0
83 92 1 0 0 0 0
84 88 1 0 0 0 0
85 90 1 0 0 0 0
85103 1 0 0 0 0
86 87 1 0 0 0 0
88100 1 0 0 0 0
89 99 1 0 0 0 0
89109 1 0 0 0 0
90 91 1 0 0 0 0
91 96 1 0 0 0 0
92 98 1 0 0 0 0
93106 1 0 0 0 0
93131 1 0 0 0 0
94125 1 6 0 0 0
95108 1 0 0 0 0
97113 1 0 0 0 0
97116 1 0 0 0 0
98127 1 6 0 0 0
99105 1 0 0 0 0
101104 1 0 0 0 0
101107 1 0 0 0 0
102114 1 0 0 0 0
102134 1 0 0 0 0
103128 1 1 0 0 0
104120 1 0 0 0 0
104153 1 1 0 0 0
106107 1 0 0 0 0
108130 1 1 0 0 0
109117 1 0 0 0 0
110111 1 0 0 0 0
110115 1 0 0 0 0
111123 1 0 0 0 0
111154 1 1 0 0 0
114115 1 0 0 0 0
116118 1 0 0 0 0
117132 1 6 0 0 0
118121 1 0 0 0 0
119124 1 0 0 0 0
119126 1 0 0 0 0
120133 1 0 0 0 0
121137 1 1 0 0 0
123135 1 0 0 0 0
124129 1 0 0 0 0
126139 1 1 0 0 0
129136 1 0 0 0 0
133142 1 0 0 0 0
135143 1 0 0 0 0
138146 1 0 0 0 0
140147 1 0 0 0 0
141148 1 0 0 0 0
144150 1 0 0 0 0
145151 1 0 0 0 0
149152 1 0 0 0 0
M END
3D MOL for HMDB0006625 (Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc)HMDB0006625
RDKit 3D
Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)M...
290300 0 0 0 0 0 0 0 0999 V2000
-7.1894 -5.1590 -7.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5768 -3.8547 -6.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5539 -2.8260 -7.6801 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9565 -3.8133 -5.6343 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3437 -2.5797 -4.9578 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7878 -2.6441 -4.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4835 -1.5148 -5.1046 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0975 -2.9116 -3.3064 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3378 -2.1990 -2.3804 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6106 -0.7129 -2.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8344 -0.0829 -1.4807 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8818 -2.5591 -2.4651 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7259 -3.8737 -2.1133 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8187 -4.1230 -1.0847 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9082 -5.0275 -1.5249 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0429 -5.5188 -0.6052 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1372 -7.0353 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2803 -7.6084 0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0503 -4.8668 0.7235 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2028 -3.7568 0.6841 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2550 -3.7361 1.7028 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0729 -2.4588 2.1259 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1530 -2.2512 3.0612 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6178 -0.8178 3.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4785 0.1838 3.2991 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5034 0.4409 2.4503 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7655 0.1633 2.9700 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7505 0.7636 2.2421 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0101 -0.1142 2.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0611 0.4487 1.6765 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5202 0.8868 0.7682 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5576 1.6527 0.2274 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1616 1.4896 0.4041 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4444 0.5470 -0.2717 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5224 1.7744 1.7855 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2781 2.3193 1.7110 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2604 3.6866 2.0216 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7816 4.2924 0.9042 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7664 5.1675 0.9537 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2686 5.2994 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3669 5.7615 -1.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3988 4.8842 1.8405 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1231 6.0485 2.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4693 5.9990 1.7953 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1106 6.2711 2.9946 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2170 7.6184 3.2488 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8824 8.3120 3.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0507 9.6790 3.6032 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1300 8.3102 2.2322 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3797 9.3498 1.6517 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4788 7.2891 1.1662 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0989 7.8036 0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2621 7.2372 -0.3647 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4169 7.3208 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2872 7.8873 1.6729 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6782 6.8204 0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5994 7.9803 -1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8370 7.3955 -2.8381 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4848 7.5411 -2.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1325 5.8832 -3.0055 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7339 5.7533 -4.2826 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9613 5.1153 -5.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5501 4.9467 -6.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8149 4.7104 -5.1073 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9560 5.5262 -1.8030 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2423 4.0343 -1.6600 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7747 3.9486 -0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4172 3.5773 -2.4990 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2008 3.4982 -3.8376 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7518 2.1641 -2.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6934 1.3024 -2.2658 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0966 5.8848 -0.7089 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0816 6.7539 0.6964 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4165 5.8561 -0.3408 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1000 4.3426 3.1703 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6466 3.2114 3.5644 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5618 4.0901 3.2597 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1689 5.2871 3.8666 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7470 5.3415 5.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3429 6.5731 5.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7672 4.2997 5.8470 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0081 -3.2163 3.2087 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9601 -3.6534 4.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9992 -4.3799 2.2666 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2582 -4.8685 1.9570 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5220 -6.1014 2.4661 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6366 -7.1681 1.5636 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9740 -8.3302 2.2717 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2148 -9.4576 1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1555 -9.1951 1.6026 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5302 -8.3595 3.6964 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1340 -9.5026 4.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0224 -7.1621 4.5369 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1087 -6.5501 5.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6173 -6.2416 3.4582 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1694 -5.0944 3.8323 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5361 -5.0961 4.0920 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7465 -4.2771 5.1436 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7359 -2.8991 4.8758 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7093 -2.1214 5.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8469 -0.7793 5.2080 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9497 -2.5839 3.4544 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2738 -1.3100 3.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9442 -1.1105 1.7775 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1257 -0.8081 1.1229 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2694 0.4115 0.5474 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7580 1.5047 1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0023 1.2026 2.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1165 0.9143 -0.2660 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6622 2.1022 0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9190 -0.0630 -0.0897 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8751 0.2487 -0.8179 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5140 -0.5022 -1.9277 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2065 -1.9388 -1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3615 -2.4922 -0.5378 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6922 -2.7538 -2.6562 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6567 -0.5771 -2.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6210 0.5920 -3.8731 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4412 1.8097 -3.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3918 0.3895 -4.7347 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6947 -0.6393 -5.7250 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8135 -0.2970 -7.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1220 -1.3453 -8.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6506 0.9182 -7.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2563 -0.0337 -3.8413 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9319 0.8280 -4.3130 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6297 2.1236 -3.9143 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2399 0.3411 -3.8020 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5186 -0.9449 -4.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3286 1.2620 -4.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3918 1.2672 -5.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4198 0.0353 -2.5105 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8120 -0.2110 1.4210 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6133 -0.7805 1.7560 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2106 -3.5047 3.1422 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8873 -3.0889 2.0535 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4381 -4.8355 2.9043 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4945 -5.8237 2.8232 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9563 -6.2677 1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0332 -7.2697 1.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4549 -5.8143 0.4808 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8840 -4.1575 1.0755 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4695 -3.0162 0.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4250 -4.5165 1.2605 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7005 -5.3103 2.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4813 -4.6786 0.1678 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6226 -3.9445 0.6020 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8771 -4.5687 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1171 -3.8776 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9800 -5.7949 0.5077 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4143 -2.2156 -3.8644 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2725 -0.7992 -3.8698 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0388 -5.8090 -7.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5064 -5.7075 -6.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6003 -4.9332 -8.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9737 -4.6913 -5.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2249 -1.7733 -5.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2405 -3.4958 -5.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0857 -1.2673 -5.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7108 -2.5384 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4996 -0.2587 -3.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6888 -0.5844 -2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3685 -0.0330 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3069 -1.8751 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3022 -3.1872 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9972 -5.3471 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7745 -7.4459 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1664 -7.3974 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3935 -8.5963 0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6139 -5.5359 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4118 -4.5270 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7171 -2.2859 4.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2254 -0.6812 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6868 -0.7662 3.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3901 -0.3460 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0665 1.7652 2.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8238 -1.1007 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3119 -0.2000 3.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4910 1.1650 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6396 -0.1128 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5772 2.5038 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3533 2.3882 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9388 -0.2858 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2639 2.4485 2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3564 4.0195 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1091 6.2228 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1308 4.3407 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4758 6.1244 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2220 5.8544 -2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9990 4.0471 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6851 4.8967 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6651 7.7443 4.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3215 8.2372 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2526 7.8755 4.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2270 10.1898 3.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0148 8.7556 2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7175 10.2206 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9864 6.4494 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4312 7.3202 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6783 8.0547 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2328 9.0353 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1756 7.9651 -3.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0089 6.8472 -3.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1745 5.3206 -2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6778 6.0894 -4.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0283 4.1231 -7.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4112 5.8440 -7.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6163 4.6810 -6.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9175 6.0428 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4043 3.3870 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7358 4.1585 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3184 4.1912 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7992 2.6280 -4.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0450 2.1883 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6260 1.7774 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9632 0.3626 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5784 7.6539 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5896 4.9572 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1561 5.1362 3.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4011 3.0162 4.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6758 3.3092 4.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1536 6.1437 3.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8659 7.1873 4.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1298 6.3478 6.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5988 7.1980 6.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0709 -2.6584 3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0562 -3.8481 4.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5109 -5.2101 2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4531 -6.3977 3.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0391 -8.6237 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5174 -9.4726 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4044 -10.4367 2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4323 -8.5997 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5527 -8.5238 3.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5764 -10.0713 3.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7077 -7.4336 5.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9313 -7.0981 4.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4679 -6.8837 3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7669 -6.1620 4.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7260 -2.5734 5.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9949 -2.1068 6.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6848 -2.4697 5.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8737 -0.1493 5.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2018 -2.9444 2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6006 -2.1170 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1494 0.3001 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9796 1.6557 2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8566 2.4696 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4208 2.0781 2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4122 1.0540 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8934 2.4928 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3711 -1.0235 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8229 -3.7424 -2.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6366 -0.7295 -2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4621 -1.4990 -3.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5453 0.6625 -4.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9737 2.5423 -3.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1773 1.3548 -5.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8228 -1.6462 -5.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2041 -1.5219 -8.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6846 -2.3261 -7.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7150 -1.0579 -9.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0109 -1.0985 -4.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9260 0.7938 -5.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5068 2.7474 -4.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2271 0.3028 -2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3461 -1.6005 -3.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1650 2.2855 -3.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3435 0.9464 -3.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1208 0.7143 -6.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8287 0.7874 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5191 -0.8637 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7900 -3.5684 4.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7882 -2.7185 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9575 -4.6759 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9391 -6.2273 3.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9252 -7.9507 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1312 -7.8740 2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0354 -6.7867 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9981 -4.9988 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6831 -2.9889 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3697 -3.4590 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3855 -4.8099 2.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7378 -5.7270 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5386 -2.9307 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7052 -3.6536 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9486 -2.9263 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7748 -4.5960 1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4013 -2.5826 -4.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6733 -0.5988 -3.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
9 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
16 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
28 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
39 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
46 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
53 52 1 1
53 54 1 0
54 55 2 0
54 56 1 0
53 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
62 64 2 0
60 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
65 72 1 0
51 73 1 0
73 74 1 0
42 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
79 81 2 0
23 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
88 91 1 0
91 92 1 0
91 93 1 0
93 94 1 0
93 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
100101 1 0
99102 1 0
102103 1 0
103104 1 0
104105 1 0
105106 1 0
106107 1 0
107108 1 0
106109 1 0
109110 1 0
109111 1 0
111112 1 0
113112 1 1
113114 1 0
114115 2 0
114116 1 0
113117 1 0
117118 1 0
118119 1 0
118120 1 0
120121 1 0
121122 1 0
122123 1 0
122124 2 0
120125 1 0
125126 1 0
126127 1 0
126128 1 0
128129 1 0
128130 1 0
130131 1 0
125132 1 0
111133 1 0
133134 1 0
102135 1 0
135136 1 0
135137 1 0
137138 1 0
138139 1 0
139140 1 0
139141 2 0
84142 1 0
142143 1 0
19144 1 0
144145 1 0
144146 1 0
146147 1 0
147148 1 0
148149 1 0
148150 2 0
12151 1 0
151152 1 0
151 5 1 0
146 14 1 0
142 21 1 0
35 26 1 0
77 37 1 0
95 86 1 0
137 97 1 0
73 44 1 0
133104 1 0
72 53 1 0
132113 1 0
1153 1 0
1154 1 0
1155 1 0
4156 1 0
5157 1 6
6158 1 0
7159 1 0
9160 1 1
10161 1 0
10162 1 0
11163 1 0
12164 1 1
14165 1 1
16166 1 6
17167 1 0
17168 1 0
18169 1 0
19170 1 1
21171 1 1
23172 1 1
24173 1 0
24174 1 0
26175 1 6
28176 1 1
29177 1 0
29178 1 0
30179 1 0
31180 1 6
32181 1 0
33182 1 6
34183 1 0
35184 1 1
37185 1 1
39186 1 1
40187 1 0
40188 1 0
41189 1 0
42190 1 6
44191 1 6
46192 1 1
47193 1 0
47194 1 0
48195 1 0
49196 1 1
50197 1 0
51198 1 1
56199 1 0
57200 1 0
57201 1 0
58202 1 6
59203 1 0
60204 1 6
61205 1 0
63206 1 0
63207 1 0
63208 1 0
65209 1 1
66210 1 1
67211 1 0
68212 1 6
69213 1 0
70214 1 0
70215 1 0
71216 1 0
73217 1 6
74218 1 0
75219 1 1
76220 1 0
77221 1 1
78222 1 0
80223 1 0
80224 1 0
80225 1 0
82226 1 6
83227 1 0
84228 1 1
86229 1 1
88230 1 1
89231 1 0
89232 1 0
90233 1 0
91234 1 6
92235 1 0
93236 1 1
94237 1 0
95238 1 6
97239 1 1
99240 1 1
100241 1 0
100242 1 0
101243 1 0
102244 1 6
104245 1 6
106246 1 6
107247 1 0
107248 1 0
108249 1 0
109250 1 6
110251 1 0
111252 1 6
116253 1 0
117254 1 0
117255 1 0
118256 1 6
119257 1 0
120258 1 6
121259 1 0
123260 1 0
123261 1 0
123262 1 0
125263 1 1
126264 1 6
127265 1 0
128266 1 1
129267 1 0
130268 1 0
130269 1 0
131270 1 0
133271 1 1
134272 1 0
135273 1 1
136274 1 0
137275 1 6
138276 1 0
140277 1 0
140278 1 0
140279 1 0
142280 1 6
143281 1 0
144282 1 1
145283 1 0
146284 1 6
147285 1 0
149286 1 0
149287 1 0
149288 1 0
151289 1 6
152290 1 0
M END
3D SDF for HMDB0006625 (Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc)
Mrv0541 02231220462D
154164 0 0 1 0 999 V2000
18.8189 -13.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3900 -13.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9623 -11.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6768 -13.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6754 -15.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5320 -15.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5333 -14.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6742 -15.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6754 -7.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8175 -7.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8201 -12.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5471 -16.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8175 -14.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5333 -9.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8189 -8.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6425 -6.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9623 -10.2566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9610 -9.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5346 -11.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6768 -9.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8189 -11.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2478 -13.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5320 -13.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3900 -15.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6768 -11.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1030 -16.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6754 -9.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8189 -16.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6742 -13.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2465 -6.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6905 -17.9835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8175 -9.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.6781 -11.9066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4050 -4.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5333 -7.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9623 -6.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8327 -18.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6754 -16.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2925 -6.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5346 -13.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8201 -14.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9623 -15.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3900 -6.5441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8175 -12.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0242 -15.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5320 -10.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1183 -16.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3886 -6.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8800 -4.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3924 -13.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2617 -14.9045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1030 -8.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3911 -6.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.6781 -10.2566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3900 -13.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6893 -17.5711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5300 -4.8131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5346 -10.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7615 -10.7453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6905 -18.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8175 -4.0985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3924 -13.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9610 -13.1441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.1057 -10.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.1043 -10.2566 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2617 -18.8086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0550 -4.8131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.9635 -13.9691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.5333 -12.7316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1043 -14.3816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2465 -15.2066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.5333 -11.9066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.2478 -13.1441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9610 -13.9691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2465 -14.3816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8189 -13.9691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.2478 -11.4941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.9623 -12.7316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6754 -14.3816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.3911 -12.7316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9610 -15.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3886 -15.2066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.1043 -15.2066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.3911 -11.9066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3900 -8.1941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1030 -15.6191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8175 -15.2066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.1057 -11.4941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5320 -8.1941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.3900 -9.0191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1043 -9.4316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.8189 -15.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2617 -16.3335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.1057 -13.1441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3886 -14.3816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.8189 -9.0191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.2478 -9.0191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.5333 -15.2066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2465 -7.7816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.8201 -11.9066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2617 -17.9835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8175 -6.9566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.1043 -7.7816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5471 -17.5711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9610 -8.1941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9761 -16.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9761 -17.5711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1030 -13.9691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5320 -9.0191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6425 -5.5276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0550 -6.2420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.2478 -10.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9623 -9.4316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4050 -6.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8175 -5.5276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.2478 -8.1941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2465 -9.4316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.9623 -7.7816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.2491 -11.9066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8327 -17.9835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.6768 -8.1941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9610 -16.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8800 -6.2420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.2491 -12.7316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.1057 -13.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9635 -11.4941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.2478 -15.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1043 -6.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9635 -13.1441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.1030 -13.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8492 -15.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2465 -10.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1183 -17.5711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1030 -7.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2925 -5.5276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.6781 -12.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3911 -7.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6754 -12.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9635 -10.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8201 -10.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5740 -10.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4037 -17.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1175 -5.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9761 -19.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6425 -4.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6754 -11.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8201 -9.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8563 -11.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6781 -14.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9761 -20.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0550 -3.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6781 -15.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9756 -17.2411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3850 -6.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
69 1 1 1 0 0 0
76 1 1 1 0 0 0
70 2 1 6 0 0 0
79 2 1 6 0 0 0
3 77 1 0 0 0 0
3 78 1 0 0 0 0
78 4 1 1 0 0 0
80 4 1 1 0 0 0
5 79 1 0 0 0 0
5 81 1 0 0 0 0
71 6 1 1 0 0 0
87 6 1 1 0 0 0
7 76 1 0 0 0 0
7 98 1 0 0 0 0
82 8 1 1 0 0 0
93 8 1 6 0 0 0
85 9 1 6 0 0 0
105 9 1 6 0 0 0
89 10 1 6 0 0 0
102 10 1 6 0 0 0
11 94 1 0 0 0 0
11100 1 0 0 0 0
12 93 1 0 0 0 0
12104 1 0 0 0 0
13 87 1 0 0 0 0
13108 1 0 0 0 0
96 14 1 1 0 0 0
97 14 1 1 0 0 0
15 96 1 0 0 0 0
15103 1 0 0 0 0
16102 1 0 0 0 0
16111 1 0 0 0 0
17112 1 0 0 0 0
113 17 1 6 0 0 0
18105 1 0 0 0 0
18117 1 0 0 0 0
100 19 1 6 0 0 0
119 19 1 6 0 0 0
20113 1 0 0 0 0
20121 1 0 0 0 0
72 21 1 6 0 0 0
73 22 1 1 0 0 0
75 23 1 6 0 0 0
83 24 1 6 0 0 0
84 25 1 6 0 0 0
86 26 1 6 0 0 0
90 27 1 1 0 0 0
92 28 1 1 0 0 0
95 29 1 1 0 0 0
99 30 1 1 0 0 0
107 31 1 6 0 0 0
109 32 1 6 0 0 0
33126 1 0 0 0 0
33136 1 0 0 0 0
115 34 1 6 0 0 0
116 35 1 1 0 0 0
118 36 1 6 0 0 0
120 37 1 6 0 0 0
38122 1 0 0 0 0
123 39 1 1 0 0 0
124 40 1 1 0 0 0
41125 1 0 0 0 0
42127 1 0 0 0 0
43128 1 0 0 0 0
44130 1 0 0 0 0
45131 1 0 0 0 0
46132 1 0 0 0 0
133 47 1 1 0 0 0
48134 1 0 0 0 0
135 49 1 6 0 0 0
50136 1 0 0 0 0
51131 2 0 0 0 0
52134 2 0 0 0 0
53137 1 0 0 0 0
54139 1 0 0 0 0
55138 2 0 0 0 0
56142 1 0 0 0 0
57143 1 0 0 0 0
58140 2 0 0 0 0
59141 2 0 0 0 0
60144 2 0 0 0 0
61145 2 0 0 0 0
62149 2 0 0 0 0
74 63 1 1 0 0 0
63138 1 0 0 0 0
88 64 1 1 0 0 0
64140 1 0 0 0 0
91 65 1 6 0 0 0
65141 1 0 0 0 0
101 66 1 1 0 0 0
66144 1 0 0 0 0
110 67 1 1 0 0 0
67145 1 0 0 0 0
129 68 1 6 0 0 0
68149 1 0 0 0 0
69 72 1 0 0 0 0
69 73 1 0 0 0 0
70 76 1 0 0 0 0
70 83 1 0 0 0 0
71 75 1 0 0 0 0
71 81 1 0 0 0 0
72 77 1 0 0 0 0
73 78 1 0 0 0 0
74 75 1 0 0 0 0
74 79 1 0 0 0 0
77112 1 1 0 0 0
80 84 1 0 0 0 0
80 94 1 0 0 0 0
81122 1 6 0 0 0
82 86 1 0 0 0 0
82 95 1 0 0 0 0
83 92 1 0 0 0 0
84 88 1 0 0 0 0
85 90 1 0 0 0 0
85103 1 0 0 0 0
86 87 1 0 0 0 0
88100 1 0 0 0 0
89 99 1 0 0 0 0
89109 1 0 0 0 0
90 91 1 0 0 0 0
91 96 1 0 0 0 0
92 98 1 0 0 0 0
93106 1 0 0 0 0
93131 1 0 0 0 0
94125 1 6 0 0 0
95108 1 0 0 0 0
97113 1 0 0 0 0
97116 1 0 0 0 0
98127 1 6 0 0 0
99105 1 0 0 0 0
101104 1 0 0 0 0
101107 1 0 0 0 0
102114 1 0 0 0 0
102134 1 0 0 0 0
103128 1 1 0 0 0
104120 1 0 0 0 0
104153 1 1 0 0 0
106107 1 0 0 0 0
108130 1 1 0 0 0
109117 1 0 0 0 0
110111 1 0 0 0 0
110115 1 0 0 0 0
111123 1 0 0 0 0
111154 1 1 0 0 0
114115 1 0 0 0 0
116118 1 0 0 0 0
117132 1 6 0 0 0
118121 1 0 0 0 0
119124 1 0 0 0 0
119126 1 0 0 0 0
120133 1 0 0 0 0
121137 1 1 0 0 0
123135 1 0 0 0 0
124129 1 0 0 0 0
126139 1 1 0 0 0
129136 1 0 0 0 0
133142 1 0 0 0 0
135143 1 0 0 0 0
138146 1 0 0 0 0
140147 1 0 0 0 0
141148 1 0 0 0 0
144150 1 0 0 0 0
145151 1 0 0 0 0
149152 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0006625
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C84H138N6O62/c1-20(101)85-39-26(107)7-83(81(128)129,149-65(39)45(111)28(109)9-91)151-68-49(115)32(13-95)134-77(59(68)125)144-63-36(17-99)139-74(43(54(63)120)89-24(5)105)147-70-56(122)47(113)30(11-93)136-79(70)132-19-38-51(117)67(58(124)76(141-38)143-62-35(16-98)138-73(42(53(62)119)88-23(4)104)142-61-34(15-97)133-72(127)41(52(61)118)87-22(3)103)146-80-71(57(123)48(114)31(12-94)137-80)148-75-44(90-25(6)106)55(121)64(37(18-100)140-75)145-78-60(126)69(50(116)33(14-96)135-78)152-84(82(130)131)8-27(108)40(86-21(2)102)66(150-84)46(112)29(110)10-92/h26-80,91-100,107-127H,7-19H2,1-6H3,(H,85,101)(H,86,102)(H,87,103)(H,88,104)(H,89,105)(H,90,106)(H,128,129)(H,130,131)/t26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51+,52+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67-,68-,69-,70-,71-,72?,73-,74-,75-,76-,77-,78-,79-,80+,83-,84-/m0/s1
> <INCHI_KEY>
RDUPXSKIKTZZLY-FKVHUISKSA-N
> <FORMULA>
C84H138N6O62
> <MOLECULAR_WEIGHT>
2223.9975
> <EXACT_MASS>
2222.78300501
> <JCHEM_ACCEPTOR_COUNT>
62
> <JCHEM_AVERAGE_POLARIZABILITY>
211.63889377157227
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
39
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2S,3S,4S,5S,6R)-2-{[(2R,3R,4S,5S,6S)-4-{[(2R,3S,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6S)-5-acetamido-6-{[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
-1.30
> <JCHEM_LOGP>
-23.05583305133333
> <ALOGPS_LOGS>
-1.08
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1388947761774175
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5368347865456418
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9551161287021417
> <JCHEM_POLAR_SURFACE_AREA>
1070.1600000000008
> <JCHEM_REFRACTIVITY>
460.1775999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.86e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2S,3S,4S,5S,6R)-2-{[(2R,3R,4S,5S,6S)-4-{[(2R,3S,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6S)-5-acetamido-6-{[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0006625 (Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc)HMDB0006625
RDKit 3D
Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)M...
290300 0 0 0 0 0 0 0 0999 V2000
-7.1894 -5.1590 -7.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5768 -3.8547 -6.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5539 -2.8260 -7.6801 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9565 -3.8133 -5.6343 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.3437 -2.5797 -4.9578 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7878 -2.6441 -4.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4835 -1.5148 -5.1046 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0975 -2.9116 -3.3064 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3378 -2.1990 -2.3804 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6106 -0.7129 -2.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8344 -0.0829 -1.4807 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8818 -2.5591 -2.4651 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7259 -3.8737 -2.1133 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8187 -4.1230 -1.0847 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9082 -5.0275 -1.5249 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0429 -5.5188 -0.6052 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1372 -7.0353 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2803 -7.6084 0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0503 -4.8668 0.7235 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2028 -3.7568 0.6841 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2550 -3.7361 1.7028 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0729 -2.4588 2.1259 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1530 -2.2512 3.0612 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6178 -0.8178 3.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4785 0.1838 3.2991 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5034 0.4409 2.4503 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7655 0.1633 2.9700 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7505 0.7636 2.2421 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0101 -0.1142 2.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0611 0.4487 1.6765 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5202 0.8868 0.7682 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5576 1.6527 0.2274 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1616 1.4896 0.4041 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4444 0.5470 -0.2717 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5224 1.7744 1.7855 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2781 2.3193 1.7110 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2604 3.6866 2.0216 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7816 4.2924 0.9042 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7664 5.1675 0.9537 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2686 5.2994 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3669 5.7615 -1.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3988 4.8842 1.8405 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1231 6.0485 2.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4693 5.9990 1.7953 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1106 6.2711 2.9946 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2170 7.6184 3.2488 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8824 8.3120 3.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0507 9.6790 3.6032 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1300 8.3102 2.2322 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3797 9.3498 1.6517 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4788 7.2891 1.1662 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0989 7.8036 0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2621 7.2372 -0.3647 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4169 7.3208 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2872 7.8873 1.6729 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6782 6.8204 0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5994 7.9803 -1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8370 7.3955 -2.8381 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4848 7.5411 -2.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1325 5.8832 -3.0055 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7339 5.7533 -4.2826 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9613 5.1153 -5.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5501 4.9467 -6.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8149 4.7104 -5.1073 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9560 5.5262 -1.8030 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2423 4.0343 -1.6600 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7747 3.9486 -0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4172 3.5773 -2.4990 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2008 3.4982 -3.8376 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7518 2.1641 -2.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6934 1.3024 -2.2658 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0966 5.8848 -0.7089 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0816 6.7539 0.6964 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4165 5.8561 -0.3408 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1000 4.3426 3.1703 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6466 3.2114 3.5644 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5618 4.0901 3.2597 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1689 5.2871 3.8666 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7470 5.3415 5.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3429 6.5731 5.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7672 4.2997 5.8470 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0081 -3.2163 3.2087 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9601 -3.6534 4.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9992 -4.3799 2.2666 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2582 -4.8685 1.9570 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5220 -6.1014 2.4661 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6366 -7.1681 1.5636 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9740 -8.3302 2.2717 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2148 -9.4576 1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1555 -9.1951 1.6026 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5302 -8.3595 3.6964 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1340 -9.5026 4.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0224 -7.1621 4.5369 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1087 -6.5501 5.0352 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6173 -6.2416 3.4582 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1694 -5.0944 3.8323 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5361 -5.0961 4.0920 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7465 -4.2771 5.1436 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7359 -2.8991 4.8758 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7093 -2.1214 5.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8469 -0.7793 5.2080 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9497 -2.5839 3.4544 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2738 -1.3100 3.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9442 -1.1105 1.7775 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1257 -0.8081 1.1229 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2694 0.4115 0.5474 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7580 1.5047 1.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0023 1.2026 2.0426 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1165 0.9143 -0.2660 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6622 2.1022 0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9190 -0.0630 -0.0897 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8751 0.2487 -0.8179 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5140 -0.5022 -1.9277 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2065 -1.9388 -1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3615 -2.4922 -0.5378 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6922 -2.7538 -2.6562 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6567 -0.5771 -2.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6210 0.5920 -3.8731 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4412 1.8097 -3.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3918 0.3895 -4.7347 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6947 -0.6393 -5.7250 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8135 -0.2970 -7.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1220 -1.3453 -8.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6506 0.9182 -7.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2563 -0.0337 -3.8413 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9319 0.8280 -4.3130 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6297 2.1236 -3.9143 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2399 0.3411 -3.8020 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5186 -0.9449 -4.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3286 1.2620 -4.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3918 1.2672 -5.6960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4198 0.0353 -2.5105 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8120 -0.2110 1.4210 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6133 -0.7805 1.7560 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2106 -3.5047 3.1422 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8873 -3.0889 2.0535 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4381 -4.8355 2.9043 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4945 -5.8237 2.8232 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9563 -6.2677 1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0332 -7.2697 1.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4549 -5.8143 0.4808 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8840 -4.1575 1.0755 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4695 -3.0162 0.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4250 -4.5165 1.2605 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7005 -5.3103 2.3601 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4813 -4.6786 0.1678 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6226 -3.9445 0.6020 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8771 -4.5687 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1171 -3.8776 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9800 -5.7949 0.5077 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4143 -2.2156 -3.8644 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2725 -0.7992 -3.8698 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0388 -5.8090 -7.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5064 -5.7075 -6.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6003 -4.9332 -8.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9737 -4.6913 -5.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2249 -1.7733 -5.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2405 -3.4958 -5.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0857 -1.2673 -5.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7108 -2.5384 -1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4996 -0.2587 -3.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6888 -0.5844 -2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3685 -0.0330 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3069 -1.8751 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3022 -3.1872 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9972 -5.3471 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7745 -7.4459 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1664 -7.3974 -0.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3935 -8.5963 0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6139 -5.5359 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4118 -4.5270 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7171 -2.2859 4.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2254 -0.6812 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6868 -0.7662 3.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3901 -0.3460 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0665 1.7652 2.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8238 -1.1007 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3119 -0.2000 3.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4910 1.1650 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6396 -0.1128 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5772 2.5038 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3533 2.3882 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9388 -0.2858 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2639 2.4485 2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3564 4.0195 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1091 6.2228 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1308 4.3407 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4758 6.1244 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2220 5.8544 -2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9990 4.0471 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6851 4.8967 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6651 7.7443 4.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3215 8.2372 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2526 7.8755 4.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2270 10.1898 3.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0148 8.7556 2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7175 10.2206 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9864 6.4494 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4312 7.3202 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6783 8.0547 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2328 9.0353 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1756 7.9651 -3.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0089 6.8472 -3.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1745 5.3206 -2.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6778 6.0894 -4.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0283 4.1231 -7.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4112 5.8440 -7.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6163 4.6810 -6.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9175 6.0428 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4043 3.3870 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7358 4.1585 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3184 4.1912 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7992 2.6280 -4.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0450 2.1883 -0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6260 1.7774 -2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9632 0.3626 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5784 7.6539 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5896 4.9572 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1561 5.1362 3.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4011 3.0162 4.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6758 3.3092 4.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1536 6.1437 3.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8659 7.1873 4.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1298 6.3478 6.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5988 7.1980 6.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0709 -2.6584 3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0562 -3.8481 4.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5109 -5.2101 2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4531 -6.3977 3.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0391 -8.6237 2.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5174 -9.4726 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4044 -10.4367 2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4323 -8.5997 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5527 -8.5238 3.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5764 -10.0713 3.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7077 -7.4336 5.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9313 -7.0981 4.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4679 -6.8837 3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7669 -6.1620 4.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7260 -2.5734 5.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9949 -2.1068 6.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6848 -2.4697 5.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8737 -0.1493 5.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2018 -2.9444 2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6006 -2.1170 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1494 0.3001 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9796 1.6557 2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8566 2.4696 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4208 2.0781 2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4122 1.0540 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8934 2.4928 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3711 -1.0235 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8229 -3.7424 -2.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6366 -0.7295 -2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4621 -1.4990 -3.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5453 0.6625 -4.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9737 2.5423 -3.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1773 1.3548 -5.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8228 -1.6462 -5.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2041 -1.5219 -8.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6846 -2.3261 -7.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7150 -1.0579 -9.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0109 -1.0985 -4.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9260 0.7938 -5.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5068 2.7474 -4.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2271 0.3028 -2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3461 -1.6005 -3.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1650 2.2855 -3.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3435 0.9464 -3.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1208 0.7143 -6.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8287 0.7874 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5191 -0.8637 2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7900 -3.5684 4.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7882 -2.7185 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9575 -4.6759 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9391 -6.2273 3.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9252 -7.9507 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1312 -7.8740 2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0354 -6.7867 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9981 -4.9988 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6831 -2.9889 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3697 -3.4590 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3855 -4.8099 2.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7378 -5.7270 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5386 -2.9307 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7052 -3.6536 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9486 -2.9263 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7748 -4.5960 1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4013 -2.5826 -4.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6733 -0.5988 -3.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
9 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
16 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
28 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
39 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
46 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
53 52 1 1
53 54 1 0
54 55 2 0
54 56 1 0
53 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
62 64 2 0
60 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
65 72 1 0
51 73 1 0
73 74 1 0
42 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
79 81 2 0
23 82 1 0
82 83 1 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
88 91 1 0
91 92 1 0
91 93 1 0
93 94 1 0
93 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
100101 1 0
99102 1 0
102103 1 0
103104 1 0
104105 1 0
105106 1 0
106107 1 0
107108 1 0
106109 1 0
109110 1 0
109111 1 0
111112 1 0
113112 1 1
113114 1 0
114115 2 0
114116 1 0
113117 1 0
117118 1 0
118119 1 0
118120 1 0
120121 1 0
121122 1 0
122123 1 0
122124 2 0
120125 1 0
125126 1 0
126127 1 0
126128 1 0
128129 1 0
128130 1 0
130131 1 0
125132 1 0
111133 1 0
133134 1 0
102135 1 0
135136 1 0
135137 1 0
137138 1 0
138139 1 0
139140 1 0
139141 2 0
84142 1 0
142143 1 0
19144 1 0
144145 1 0
144146 1 0
146147 1 0
147148 1 0
148149 1 0
148150 2 0
12151 1 0
151152 1 0
151 5 1 0
146 14 1 0
142 21 1 0
35 26 1 0
77 37 1 0
95 86 1 0
137 97 1 0
73 44 1 0
133104 1 0
72 53 1 0
132113 1 0
1153 1 0
1154 1 0
1155 1 0
4156 1 0
5157 1 6
6158 1 0
7159 1 0
9160 1 1
10161 1 0
10162 1 0
11163 1 0
12164 1 1
14165 1 1
16166 1 6
17167 1 0
17168 1 0
18169 1 0
19170 1 1
21171 1 1
23172 1 1
24173 1 0
24174 1 0
26175 1 6
28176 1 1
29177 1 0
29178 1 0
30179 1 0
31180 1 6
32181 1 0
33182 1 6
34183 1 0
35184 1 1
37185 1 1
39186 1 1
40187 1 0
40188 1 0
41189 1 0
42190 1 6
44191 1 6
46192 1 1
47193 1 0
47194 1 0
48195 1 0
49196 1 1
50197 1 0
51198 1 1
56199 1 0
57200 1 0
57201 1 0
58202 1 6
59203 1 0
60204 1 6
61205 1 0
63206 1 0
63207 1 0
63208 1 0
65209 1 1
66210 1 1
67211 1 0
68212 1 6
69213 1 0
70214 1 0
70215 1 0
71216 1 0
73217 1 6
74218 1 0
75219 1 1
76220 1 0
77221 1 1
78222 1 0
80223 1 0
80224 1 0
80225 1 0
82226 1 6
83227 1 0
84228 1 1
86229 1 1
88230 1 1
89231 1 0
89232 1 0
90233 1 0
91234 1 6
92235 1 0
93236 1 1
94237 1 0
95238 1 6
97239 1 1
99240 1 1
100241 1 0
100242 1 0
101243 1 0
102244 1 6
104245 1 6
106246 1 6
107247 1 0
107248 1 0
108249 1 0
109250 1 6
110251 1 0
111252 1 6
116253 1 0
117254 1 0
117255 1 0
118256 1 6
119257 1 0
120258 1 6
121259 1 0
123260 1 0
123261 1 0
123262 1 0
125263 1 1
126264 1 6
127265 1 0
128266 1 1
129267 1 0
130268 1 0
130269 1 0
131270 1 0
133271 1 1
134272 1 0
135273 1 1
136274 1 0
137275 1 6
138276 1 0
140277 1 0
140278 1 0
140279 1 0
142280 1 6
143281 1 0
144282 1 1
145283 1 0
146284 1 6
147285 1 0
149286 1 0
149287 1 0
149288 1 0
151289 1 6
152290 1 0
M END
PDB for HMDB0006625 (Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc)HEADER PROTEIN 23-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-FEB-12 0 HETATM 1 O UNK 0 35.129 -24.536 0.000 0.00 0.00 O+0 HETATM 2 O UNK 0 32.461 -26.076 0.000 0.00 0.00 O+0 HETATM 3 O UNK 0 39.130 -22.226 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 40.463 -24.536 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 31.127 -28.386 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 27.126 -29.156 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 36.462 -26.846 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 21.792 -29.156 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 31.127 -14.526 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 25.793 -14.526 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 44.464 -23.766 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 19.688 -31.259 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 25.793 -26.846 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 36.462 -17.606 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 35.129 -15.296 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 27.333 -12.986 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 39.130 -19.146 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 29.794 -16.836 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 45.798 -21.456 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 40.463 -16.836 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 35.129 -21.456 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 37.796 -26.076 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 27.126 -26.076 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 32.461 -29.156 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 40.463 -21.456 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 24.459 -30.696 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 31.127 -17.606 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 35.129 -30.696 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 21.792 -26.076 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 28.460 -12.986 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 23.689 -33.569 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 25.793 -17.606 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 49.799 -22.226 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 25.023 -8.984 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 36.462 -14.526 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 39.130 -12.986 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 18.354 -35.109 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 31.127 -31.466 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 30.413 -12.986 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 45.798 -24.536 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 44.464 -26.846 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 39.130 -28.386 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 32.461 -12.216 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 25.793 -23.766 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 18.712 -29.156 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 27.126 -19.916 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 17.021 -31.259 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 23.125 -12.986 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 29.643 -8.984 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 51.132 -24.536 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 21.022 -27.822 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 24.459 -15.296 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 41.797 -12.986 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 49.799 -19.146 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 32.461 -24.536 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 14.353 -32.799 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 32.723 -8.984 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 45.798 -19.916 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 31.288 -20.058 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 23.689 -35.109 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 25.793 -7.651 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 51.132 -26.076 0.000 0.00 0.00 O+0 HETATM 63 N UNK 0 29.794 -24.536 0.000 0.00 0.00 N+0 HETATM 64 N UNK 0 43.131 -19.916 0.000 0.00 0.00 N+0 HETATM 65 N UNK 0 33.795 -19.146 0.000 0.00 0.00 N+0 HETATM 66 N UNK 0 21.022 -35.109 0.000 0.00 0.00 N+0 HETATM 67 N UNK 0 28.103 -8.984 0.000 0.00 0.00 N+0 HETATM 68 N UNK 0 48.465 -26.076 0.000 0.00 0.00 N+0 HETATM 69 C UNK 0 36.462 -23.766 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 33.795 -26.846 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 28.460 -28.386 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 36.462 -22.226 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 37.796 -24.536 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 29.794 -26.076 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 28.460 -26.846 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 35.129 -26.076 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 37.796 -21.456 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 39.130 -23.766 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 31.127 -26.846 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 41.797 -23.766 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 29.794 -29.156 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 23.125 -28.386 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 33.795 -28.386 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 41.797 -22.226 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 32.461 -15.296 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 24.459 -29.156 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 25.793 -28.386 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 43.131 -21.456 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 27.126 -15.296 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 32.461 -16.836 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 33.795 -17.606 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 35.129 -29.156 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 21.022 -30.489 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 43.131 -24.536 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 23.125 -26.846 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 35.129 -16.836 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 37.796 -16.836 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 36.462 -28.386 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 28.460 -14.526 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 44.464 -22.226 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 21.022 -33.569 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 25.793 -12.986 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 33.795 -14.526 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 19.688 -32.799 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 29.794 -15.296 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 22.355 -31.259 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 22.355 -32.799 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 24.459 -26.076 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 27.126 -16.836 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 27.333 -10.318 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 28.103 -11.652 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 37.796 -19.916 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 39.130 -17.606 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 25.023 -11.652 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 25.793 -10.318 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 37.796 -15.296 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 28.460 -17.606 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 39.130 -14.526 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 47.132 -22.226 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 18.354 -33.569 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 40.463 -15.296 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 29.794 -30.696 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 29.643 -11.652 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 47.132 -23.766 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 43.131 -26.076 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 48.465 -21.456 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 37.796 -29.156 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 33.795 -12.986 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 48.465 -24.536 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 24.459 -24.536 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 20.252 -29.156 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 28.460 -19.146 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 17.021 -32.799 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 24.459 -13.756 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 30.413 -10.318 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 49.799 -23.766 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 41.797 -14.526 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 31.127 -23.766 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 48.465 -19.916 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 44.464 -19.146 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 32.805 -20.325 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 15.687 -33.569 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 31.953 -10.318 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 22.355 -35.879 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 27.333 -7.651 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 31.127 -22.226 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 44.464 -17.606 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 33.332 -21.772 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 49.799 -26.846 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 22.355 -37.419 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 28.103 -6.317 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 49.799 -28.386 0.000 0.00 0.00 C+0 HETATM 153 H UNK 0 18.621 -32.183 0.000 0.00 0.00 H+0 HETATM 154 H UNK 0 28.719 -12.719 0.000 0.00 0.00 H+0 CONECT 1 69 76 CONECT 2 70 79 CONECT 3 77 78 CONECT 4 78 80 CONECT 5 79 81 CONECT 6 71 87 CONECT 7 76 98 CONECT 8 82 93 CONECT 9 85 105 CONECT 10 89 102 CONECT 11 94 100 CONECT 12 93 104 CONECT 13 87 108 CONECT 14 96 97 CONECT 15 96 103 CONECT 16 102 111 CONECT 17 112 113 CONECT 18 105 117 CONECT 19 100 119 CONECT 20 113 121 CONECT 21 72 CONECT 22 73 CONECT 23 75 CONECT 24 83 CONECT 25 84 CONECT 26 86 CONECT 27 90 CONECT 28 92 CONECT 29 95 CONECT 30 99 CONECT 31 107 CONECT 32 109 CONECT 33 126 136 CONECT 34 115 CONECT 35 116 CONECT 36 118 CONECT 37 120 CONECT 38 122 CONECT 39 123 CONECT 40 124 CONECT 41 125 CONECT 42 127 CONECT 43 128 CONECT 44 130 CONECT 45 131 CONECT 46 132 CONECT 47 133 CONECT 48 134 CONECT 49 135 CONECT 50 136 CONECT 51 131 CONECT 52 134 CONECT 53 137 CONECT 54 139 CONECT 55 138 CONECT 56 142 CONECT 57 143 CONECT 58 140 CONECT 59 141 CONECT 60 144 CONECT 61 145 CONECT 62 149 CONECT 63 74 138 CONECT 64 88 140 CONECT 65 91 141 CONECT 66 101 144 CONECT 67 110 145 CONECT 68 129 149 CONECT 69 1 72 73 CONECT 70 2 76 83 CONECT 71 6 75 81 CONECT 72 21 69 77 CONECT 73 22 69 78 CONECT 74 63 75 79 CONECT 75 23 71 74 CONECT 76 1 7 70 CONECT 77 3 72 112 CONECT 78 3 4 73 CONECT 79 2 5 74 CONECT 80 4 84 94 CONECT 81 5 71 122 CONECT 82 8 86 95 CONECT 83 24 70 92 CONECT 84 25 80 88 CONECT 85 9 90 103 CONECT 86 26 82 87 CONECT 87 6 13 86 CONECT 88 64 84 100 CONECT 89 10 99 109 CONECT 90 27 85 91 CONECT 91 65 90 96 CONECT 92 28 83 98 CONECT 93 8 12 106 131 CONECT 94 11 80 125 CONECT 95 29 82 108 CONECT 96 14 15 91 CONECT 97 14 113 116 CONECT 98 7 92 127 CONECT 99 30 89 105 CONECT 100 11 19 88 CONECT 101 66 104 107 CONECT 102 10 16 114 134 CONECT 103 15 85 128 CONECT 104 12 101 120 153 CONECT 105 9 18 99 CONECT 106 93 107 CONECT 107 31 101 106 CONECT 108 13 95 130 CONECT 109 32 89 117 CONECT 110 67 111 115 CONECT 111 16 110 123 154 CONECT 112 17 77 CONECT 113 17 20 97 CONECT 114 102 115 CONECT 115 34 110 114 CONECT 116 35 97 118 CONECT 117 18 109 132 CONECT 118 36 116 121 CONECT 119 19 124 126 CONECT 120 37 104 133 CONECT 121 20 118 137 CONECT 122 38 81 CONECT 123 39 111 135 CONECT 124 40 119 129 CONECT 125 41 94 CONECT 126 33 119 139 CONECT 127 42 98 CONECT 128 43 103 CONECT 129 68 124 136 CONECT 130 44 108 CONECT 131 45 51 93 CONECT 132 46 117 CONECT 133 47 120 142 CONECT 134 48 52 102 CONECT 135 49 123 143 CONECT 136 33 50 129 CONECT 137 53 121 CONECT 138 55 63 146 CONECT 139 54 126 CONECT 140 58 64 147 CONECT 141 59 65 148 CONECT 142 56 133 CONECT 143 57 135 CONECT 144 60 66 150 CONECT 145 61 67 151 CONECT 146 138 CONECT 147 140 CONECT 148 141 CONECT 149 62 68 152 CONECT 150 144 CONECT 151 145 CONECT 152 149 CONECT 153 104 CONECT 154 111 MASTER 0 0 0 0 0 0 0 0 154 0 328 0 END 3D PDB for HMDB0006625 (Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc)COMPND HMDB0006625 HETATM 1 C1 UNL 1 -7.189 -5.159 -7.593 1.00 0.00 C HETATM 2 C2 UNL 1 -7.577 -3.855 -6.982 1.00 0.00 C HETATM 3 O1 UNL 1 -7.554 -2.826 -7.680 1.00 0.00 O HETATM 4 N1 UNL 1 -7.956 -3.813 -5.634 1.00 0.00 N HETATM 5 C3 UNL 1 -8.344 -2.580 -4.958 1.00 0.00 C HETATM 6 C4 UNL 1 -9.788 -2.644 -4.606 1.00 0.00 C HETATM 7 O2 UNL 1 -10.483 -1.515 -5.105 1.00 0.00 O HETATM 8 O3 UNL 1 -10.098 -2.912 -3.306 1.00 0.00 O HETATM 9 C5 UNL 1 -9.338 -2.199 -2.380 1.00 0.00 C HETATM 10 C6 UNL 1 -9.611 -0.713 -2.427 1.00 0.00 C HETATM 11 O4 UNL 1 -8.834 -0.083 -1.481 1.00 0.00 O HETATM 12 C7 UNL 1 -7.882 -2.559 -2.465 1.00 0.00 C HETATM 13 O5 UNL 1 -7.726 -3.874 -2.113 1.00 0.00 O HETATM 14 C8 UNL 1 -6.819 -4.123 -1.085 1.00 0.00 C HETATM 15 O6 UNL 1 -5.908 -5.027 -1.525 1.00 0.00 O HETATM 16 C9 UNL 1 -5.043 -5.519 -0.605 1.00 0.00 C HETATM 17 C10 UNL 1 -5.137 -7.035 -0.569 1.00 0.00 C HETATM 18 O7 UNL 1 -4.280 -7.608 0.363 1.00 0.00 O HETATM 19 C11 UNL 1 -5.050 -4.867 0.723 1.00 0.00 C HETATM 20 O8 UNL 1 -4.203 -3.757 0.684 1.00 0.00 O HETATM 21 C12 UNL 1 -3.255 -3.736 1.703 1.00 0.00 C HETATM 22 O9 UNL 1 -3.073 -2.459 2.126 1.00 0.00 O HETATM 23 C13 UNL 1 -2.153 -2.251 3.061 1.00 0.00 C HETATM 24 C14 UNL 1 -1.618 -0.818 3.064 1.00 0.00 C HETATM 25 O10 UNL 1 -2.478 0.184 3.299 1.00 0.00 O HETATM 26 C15 UNL 1 -3.503 0.441 2.450 1.00 0.00 C HETATM 27 O11 UNL 1 -4.765 0.163 2.970 1.00 0.00 O HETATM 28 C16 UNL 1 -5.751 0.764 2.242 1.00 0.00 C HETATM 29 C17 UNL 1 -7.010 -0.114 2.385 1.00 0.00 C HETATM 30 O12 UNL 1 -8.061 0.449 1.676 1.00 0.00 O HETATM 31 C18 UNL 1 -5.520 0.887 0.768 1.00 0.00 C HETATM 32 O13 UNL 1 -6.558 1.653 0.227 1.00 0.00 O HETATM 33 C19 UNL 1 -4.162 1.490 0.404 1.00 0.00 C HETATM 34 O14 UNL 1 -3.444 0.547 -0.272 1.00 0.00 O HETATM 35 C20 UNL 1 -3.522 1.774 1.785 1.00 0.00 C HETATM 36 O15 UNL 1 -2.278 2.319 1.711 1.00 0.00 O HETATM 37 C21 UNL 1 -2.260 3.687 2.022 1.00 0.00 C HETATM 38 O16 UNL 1 -1.782 4.292 0.904 1.00 0.00 O HETATM 39 C22 UNL 1 -0.766 5.167 0.954 1.00 0.00 C HETATM 40 C23 UNL 1 -0.269 5.299 -0.520 1.00 0.00 C HETATM 41 O17 UNL 1 -1.367 5.761 -1.235 1.00 0.00 O HETATM 42 C24 UNL 1 0.399 4.884 1.841 1.00 0.00 C HETATM 43 O18 UNL 1 1.123 6.049 2.003 1.00 0.00 O HETATM 44 C25 UNL 1 2.469 5.999 1.795 1.00 0.00 C HETATM 45 O19 UNL 1 3.111 6.271 2.995 1.00 0.00 O HETATM 46 C26 UNL 1 3.217 7.618 3.249 1.00 0.00 C HETATM 47 C27 UNL 1 1.882 8.312 3.305 1.00 0.00 C HETATM 48 O20 UNL 1 2.051 9.679 3.603 1.00 0.00 O HETATM 49 C28 UNL 1 4.130 8.310 2.232 1.00 0.00 C HETATM 50 O21 UNL 1 3.380 9.350 1.652 1.00 0.00 O HETATM 51 C29 UNL 1 4.479 7.289 1.166 1.00 0.00 C HETATM 52 O22 UNL 1 5.099 7.804 0.074 1.00 0.00 O HETATM 53 C30 UNL 1 6.262 7.237 -0.365 1.00 0.00 C HETATM 54 C31 UNL 1 7.417 7.321 0.552 1.00 0.00 C HETATM 55 O23 UNL 1 7.287 7.887 1.673 1.00 0.00 O HETATM 56 O24 UNL 1 8.678 6.820 0.294 1.00 0.00 O HETATM 57 C32 UNL 1 6.599 7.980 -1.681 1.00 0.00 C HETATM 58 C33 UNL 1 5.837 7.395 -2.838 1.00 0.00 C HETATM 59 O25 UNL 1 4.485 7.541 -2.675 1.00 0.00 O HETATM 60 C34 UNL 1 6.132 5.883 -3.006 1.00 0.00 C HETATM 61 N2 UNL 1 6.734 5.753 -4.283 1.00 0.00 N HETATM 62 C35 UNL 1 5.961 5.115 -5.331 1.00 0.00 C HETATM 63 C36 UNL 1 6.550 4.947 -6.689 1.00 0.00 C HETATM 64 O26 UNL 1 4.815 4.710 -5.107 1.00 0.00 O HETATM 65 C37 UNL 1 6.956 5.526 -1.803 1.00 0.00 C HETATM 66 C38 UNL 1 7.242 4.034 -1.660 1.00 0.00 C HETATM 67 O27 UNL 1 7.775 3.949 -0.327 1.00 0.00 O HETATM 68 C39 UNL 1 8.417 3.577 -2.499 1.00 0.00 C HETATM 69 O28 UNL 1 8.201 3.498 -3.838 1.00 0.00 O HETATM 70 C40 UNL 1 8.752 2.164 -2.003 1.00 0.00 C HETATM 71 O29 UNL 1 7.693 1.302 -2.266 1.00 0.00 O HETATM 72 O30 UNL 1 6.097 5.885 -0.709 1.00 0.00 O HETATM 73 C41 UNL 1 3.082 6.754 0.696 1.00 0.00 C HETATM 74 O31 UNL 1 3.417 5.856 -0.341 1.00 0.00 O HETATM 75 C42 UNL 1 -0.100 4.343 3.170 1.00 0.00 C HETATM 76 O32 UNL 1 0.647 3.211 3.564 1.00 0.00 O HETATM 77 C43 UNL 1 -1.562 4.090 3.260 1.00 0.00 C HETATM 78 N3 UNL 1 -2.169 5.287 3.867 1.00 0.00 N HETATM 79 C44 UNL 1 -2.747 5.341 5.142 1.00 0.00 C HETATM 80 C45 UNL 1 -3.343 6.573 5.709 1.00 0.00 C HETATM 81 O33 UNL 1 -2.767 4.300 5.847 1.00 0.00 O HETATM 82 C46 UNL 1 -1.008 -3.216 3.209 1.00 0.00 C HETATM 83 O34 UNL 1 -0.960 -3.653 4.541 1.00 0.00 O HETATM 84 C47 UNL 1 -0.999 -4.380 2.267 1.00 0.00 C HETATM 85 O35 UNL 1 0.258 -4.869 1.957 1.00 0.00 O HETATM 86 C48 UNL 1 0.522 -6.101 2.466 1.00 0.00 C HETATM 87 O36 UNL 1 0.637 -7.168 1.564 1.00 0.00 O HETATM 88 C49 UNL 1 0.974 -8.330 2.272 1.00 0.00 C HETATM 89 C50 UNL 1 0.215 -9.458 1.552 1.00 0.00 C HETATM 90 O37 UNL 1 -1.155 -9.195 1.603 1.00 0.00 O HETATM 91 C51 UNL 1 0.530 -8.359 3.696 1.00 0.00 C HETATM 92 O38 UNL 1 1.134 -9.503 4.271 1.00 0.00 O HETATM 93 C52 UNL 1 1.022 -7.162 4.537 1.00 0.00 C HETATM 94 O39 UNL 1 -0.109 -6.550 5.035 1.00 0.00 O HETATM 95 C53 UNL 1 1.617 -6.242 3.458 1.00 0.00 C HETATM 96 O40 UNL 1 2.169 -5.094 3.832 1.00 0.00 O HETATM 97 C54 UNL 1 3.536 -5.096 4.092 1.00 0.00 C HETATM 98 O41 UNL 1 3.746 -4.277 5.144 1.00 0.00 O HETATM 99 C55 UNL 1 3.736 -2.899 4.876 1.00 0.00 C HETATM 100 C56 UNL 1 2.709 -2.121 5.606 1.00 0.00 C HETATM 101 O42 UNL 1 2.847 -0.779 5.208 1.00 0.00 O HETATM 102 C57 UNL 1 3.950 -2.584 3.454 1.00 0.00 C HETATM 103 O43 UNL 1 4.274 -1.310 3.102 1.00 0.00 O HETATM 104 C58 UNL 1 3.944 -1.111 1.778 1.00 0.00 C HETATM 105 O44 UNL 1 5.126 -0.808 1.123 1.00 0.00 O HETATM 106 C59 UNL 1 5.269 0.411 0.547 1.00 0.00 C HETATM 107 C60 UNL 1 5.758 1.505 1.507 1.00 0.00 C HETATM 108 O45 UNL 1 7.002 1.203 2.043 1.00 0.00 O HETATM 109 C61 UNL 1 4.117 0.914 -0.266 1.00 0.00 C HETATM 110 O46 UNL 1 3.662 2.102 0.319 1.00 0.00 O HETATM 111 C62 UNL 1 2.919 -0.063 -0.090 1.00 0.00 C HETATM 112 O47 UNL 1 1.875 0.249 -0.818 1.00 0.00 O HETATM 113 C63 UNL 1 1.514 -0.502 -1.928 1.00 0.00 C HETATM 114 C64 UNL 1 1.206 -1.939 -1.625 1.00 0.00 C HETATM 115 O48 UNL 1 1.362 -2.492 -0.538 1.00 0.00 O HETATM 116 O49 UNL 1 0.692 -2.754 -2.656 1.00 0.00 O HETATM 117 C65 UNL 1 2.657 -0.577 -2.937 1.00 0.00 C HETATM 118 C66 UNL 1 2.621 0.592 -3.873 1.00 0.00 C HETATM 119 O50 UNL 1 2.441 1.810 -3.209 1.00 0.00 O HETATM 120 C67 UNL 1 1.392 0.390 -4.735 1.00 0.00 C HETATM 121 N4 UNL 1 1.695 -0.639 -5.725 1.00 0.00 N HETATM 122 C68 UNL 1 1.813 -0.297 -7.094 1.00 0.00 C HETATM 123 C69 UNL 1 2.122 -1.345 -8.090 1.00 0.00 C HETATM 124 O51 UNL 1 1.651 0.918 -7.448 1.00 0.00 O HETATM 125 C70 UNL 1 0.256 -0.034 -3.841 1.00 0.00 C HETATM 126 C71 UNL 1 -0.932 0.828 -4.313 1.00 0.00 C HETATM 127 O52 UNL 1 -0.630 2.124 -3.914 1.00 0.00 O HETATM 128 C72 UNL 1 -2.240 0.341 -3.802 1.00 0.00 C HETATM 129 O53 UNL 1 -2.519 -0.945 -4.258 1.00 0.00 O HETATM 130 C73 UNL 1 -3.329 1.262 -4.305 1.00 0.00 C HETATM 131 O54 UNL 1 -3.392 1.267 -5.696 1.00 0.00 O HETATM 132 O55 UNL 1 0.420 0.035 -2.511 1.00 0.00 O HETATM 133 C74 UNL 1 2.812 -0.211 1.421 1.00 0.00 C HETATM 134 O56 UNL 1 1.613 -0.781 1.756 1.00 0.00 O HETATM 135 C75 UNL 1 5.211 -3.505 3.142 1.00 0.00 C HETATM 136 O57 UNL 1 5.887 -3.089 2.053 1.00 0.00 O HETATM 137 C76 UNL 1 4.438 -4.835 2.904 1.00 0.00 C HETATM 138 N5 UNL 1 5.494 -5.824 2.823 1.00 0.00 N HETATM 139 C77 UNL 1 5.956 -6.268 1.540 1.00 0.00 C HETATM 140 C78 UNL 1 7.033 -7.270 1.460 1.00 0.00 C HETATM 141 O58 UNL 1 5.455 -5.814 0.481 1.00 0.00 O HETATM 142 C79 UNL 1 -1.884 -4.158 1.075 1.00 0.00 C HETATM 143 O59 UNL 1 -1.470 -3.016 0.410 1.00 0.00 O HETATM 144 C80 UNL 1 -6.425 -4.516 1.261 1.00 0.00 C HETATM 145 O60 UNL 1 -6.700 -5.310 2.360 1.00 0.00 O HETATM 146 C81 UNL 1 -7.481 -4.679 0.168 1.00 0.00 C HETATM 147 N6 UNL 1 -8.623 -3.944 0.602 1.00 0.00 N HETATM 148 C82 UNL 1 -9.877 -4.569 0.757 1.00 0.00 C HETATM 149 C83 UNL 1 -11.117 -3.878 1.199 1.00 0.00 C HETATM 150 O61 UNL 1 -9.980 -5.795 0.508 1.00 0.00 O HETATM 151 C84 UNL 1 -7.414 -2.216 -3.864 1.00 0.00 C HETATM 152 O62 UNL 1 -7.273 -0.799 -3.870 1.00 0.00 O HETATM 153 H1 UNL 1 -8.039 -5.809 -7.801 1.00 0.00 H HETATM 154 H2 UNL 1 -6.506 -5.707 -6.904 1.00 0.00 H HETATM 155 H3 UNL 1 -6.600 -4.933 -8.504 1.00 0.00 H HETATM 156 H4 UNL 1 -7.974 -4.691 -5.071 1.00 0.00 H HETATM 157 H5 UNL 1 -8.225 -1.773 -5.753 1.00 0.00 H HETATM 158 H6 UNL 1 -10.241 -3.496 -5.203 1.00 0.00 H HETATM 159 H7 UNL 1 -10.086 -1.267 -5.965 1.00 0.00 H HETATM 160 H8 UNL 1 -9.711 -2.538 -1.400 1.00 0.00 H HETATM 161 H9 UNL 1 -9.500 -0.259 -3.416 1.00 0.00 H HETATM 162 H10 UNL 1 -10.689 -0.584 -2.126 1.00 0.00 H HETATM 163 H11 UNL 1 -9.368 -0.033 -0.641 1.00 0.00 H HETATM 164 H12 UNL 1 -7.307 -1.875 -1.785 1.00 0.00 H HETATM 165 H13 UNL 1 -6.302 -3.187 -0.782 1.00 0.00 H HETATM 166 H14 UNL 1 -3.997 -5.347 -1.077 1.00 0.00 H HETATM 167 H15 UNL 1 -4.774 -7.446 -1.565 1.00 0.00 H HETATM 168 H16 UNL 1 -6.166 -7.397 -0.482 1.00 0.00 H HETATM 169 H17 UNL 1 -4.394 -8.596 0.391 1.00 0.00 H HETATM 170 H18 UNL 1 -4.614 -5.536 1.495 1.00 0.00 H HETATM 171 H19 UNL 1 -3.412 -4.527 2.457 1.00 0.00 H HETATM 172 H20 UNL 1 -2.717 -2.286 4.067 1.00 0.00 H HETATM 173 H21 UNL 1 -1.225 -0.681 2.005 1.00 0.00 H HETATM 174 H22 UNL 1 -0.687 -0.766 3.685 1.00 0.00 H HETATM 175 H23 UNL 1 -3.390 -0.346 1.617 1.00 0.00 H HETATM 176 H24 UNL 1 -6.067 1.765 2.629 1.00 0.00 H HETATM 177 H25 UNL 1 -6.824 -1.101 1.940 1.00 0.00 H HETATM 178 H26 UNL 1 -7.312 -0.200 3.442 1.00 0.00 H HETATM 179 H27 UNL 1 -8.491 1.165 2.229 1.00 0.00 H HETATM 180 H28 UNL 1 -5.640 -0.113 0.248 1.00 0.00 H HETATM 181 H29 UNL 1 -6.577 2.504 0.718 1.00 0.00 H HETATM 182 H30 UNL 1 -4.353 2.388 -0.169 1.00 0.00 H HETATM 183 H31 UNL 1 -3.939 -0.286 -0.337 1.00 0.00 H HETATM 184 H32 UNL 1 -4.264 2.449 2.270 1.00 0.00 H HETATM 185 H33 UNL 1 -3.356 4.020 2.154 1.00 0.00 H HETATM 186 H34 UNL 1 -1.109 6.223 1.160 1.00 0.00 H HETATM 187 H35 UNL 1 0.131 4.341 -0.871 1.00 0.00 H HETATM 188 H36 UNL 1 0.476 6.124 -0.490 1.00 0.00 H HETATM 189 H37 UNL 1 -1.222 5.854 -2.204 1.00 0.00 H HETATM 190 H38 UNL 1 0.999 4.047 1.434 1.00 0.00 H HETATM 191 H39 UNL 1 2.685 4.897 1.585 1.00 0.00 H HETATM 192 H40 UNL 1 3.665 7.744 4.280 1.00 0.00 H HETATM 193 H41 UNL 1 1.321 8.237 2.338 1.00 0.00 H HETATM 194 H42 UNL 1 1.253 7.875 4.094 1.00 0.00 H HETATM 195 H43 UNL 1 1.227 10.190 3.336 1.00 0.00 H HETATM 196 H44 UNL 1 5.015 8.756 2.658 1.00 0.00 H HETATM 197 H45 UNL 1 3.717 10.221 1.962 1.00 0.00 H HETATM 198 H46 UNL 1 4.986 6.449 1.648 1.00 0.00 H HETATM 199 H47 UNL 1 9.431 7.320 -0.163 1.00 0.00 H HETATM 200 H48 UNL 1 7.678 8.055 -1.844 1.00 0.00 H HETATM 201 H49 UNL 1 6.233 9.035 -1.574 1.00 0.00 H HETATM 202 H50 UNL 1 6.176 7.965 -3.736 1.00 0.00 H HETATM 203 H51 UNL 1 4.009 6.847 -3.223 1.00 0.00 H HETATM 204 H52 UNL 1 5.174 5.321 -2.936 1.00 0.00 H HETATM 205 H53 UNL 1 7.678 6.089 -4.495 1.00 0.00 H HETATM 206 H54 UNL 1 6.028 4.123 -7.188 1.00 0.00 H HETATM 207 H55 UNL 1 6.411 5.844 -7.330 1.00 0.00 H HETATM 208 H56 UNL 1 7.616 4.681 -6.617 1.00 0.00 H HETATM 209 H57 UNL 1 7.917 6.043 -1.730 1.00 0.00 H HETATM 210 H58 UNL 1 6.404 3.387 -1.829 1.00 0.00 H HETATM 211 H59 UNL 1 8.736 4.159 -0.329 1.00 0.00 H HETATM 212 H60 UNL 1 9.318 4.191 -2.250 1.00 0.00 H HETATM 213 H61 UNL 1 7.799 2.628 -4.122 1.00 0.00 H HETATM 214 H62 UNL 1 9.045 2.188 -0.934 1.00 0.00 H HETATM 215 H63 UNL 1 9.626 1.777 -2.561 1.00 0.00 H HETATM 216 H64 UNL 1 7.963 0.363 -2.378 1.00 0.00 H HETATM 217 H65 UNL 1 2.578 7.654 0.338 1.00 0.00 H HETATM 218 H66 UNL 1 3.590 4.957 0.050 1.00 0.00 H HETATM 219 H67 UNL 1 0.156 5.136 3.935 1.00 0.00 H HETATM 220 H68 UNL 1 0.401 3.016 4.509 1.00 0.00 H HETATM 221 H69 UNL 1 -1.676 3.309 4.081 1.00 0.00 H HETATM 222 H70 UNL 1 -2.154 6.144 3.282 1.00 0.00 H HETATM 223 H71 UNL 1 -3.866 7.187 4.919 1.00 0.00 H HETATM 224 H72 UNL 1 -4.130 6.348 6.459 1.00 0.00 H HETATM 225 H73 UNL 1 -2.599 7.198 6.255 1.00 0.00 H HETATM 226 H74 UNL 1 -0.071 -2.658 3.034 1.00 0.00 H HETATM 227 H75 UNL 1 -0.056 -3.848 4.818 1.00 0.00 H HETATM 228 H76 UNL 1 -1.511 -5.210 2.852 1.00 0.00 H HETATM 229 H77 UNL 1 -0.453 -6.398 3.024 1.00 0.00 H HETATM 230 H78 UNL 1 2.039 -8.624 2.151 1.00 0.00 H HETATM 231 H79 UNL 1 0.517 -9.473 0.462 1.00 0.00 H HETATM 232 H80 UNL 1 0.404 -10.437 2.015 1.00 0.00 H HETATM 233 H81 UNL 1 -1.432 -8.600 0.854 1.00 0.00 H HETATM 234 H82 UNL 1 -0.553 -8.524 3.815 1.00 0.00 H HETATM 235 H83 UNL 1 1.576 -10.071 3.619 1.00 0.00 H HETATM 236 H84 UNL 1 1.708 -7.434 5.320 1.00 0.00 H HETATM 237 H85 UNL 1 -0.931 -7.098 4.976 1.00 0.00 H HETATM 238 H86 UNL 1 2.468 -6.884 3.020 1.00 0.00 H HETATM 239 H87 UNL 1 3.767 -6.162 4.309 1.00 0.00 H HETATM 240 H88 UNL 1 4.726 -2.573 5.379 1.00 0.00 H HETATM 241 H89 UNL 1 2.995 -2.107 6.701 1.00 0.00 H HETATM 242 H90 UNL 1 1.685 -2.470 5.584 1.00 0.00 H HETATM 243 H91 UNL 1 2.874 -0.149 5.965 1.00 0.00 H HETATM 244 H92 UNL 1 3.202 -2.944 2.705 1.00 0.00 H HETATM 245 H93 UNL 1 3.601 -2.117 1.327 1.00 0.00 H HETATM 246 H94 UNL 1 6.149 0.300 -0.168 1.00 0.00 H HETATM 247 H95 UNL 1 4.980 1.656 2.256 1.00 0.00 H HETATM 248 H96 UNL 1 5.857 2.470 0.958 1.00 0.00 H HETATM 249 H97 UNL 1 7.421 2.078 2.293 1.00 0.00 H HETATM 250 H98 UNL 1 4.412 1.054 -1.300 1.00 0.00 H HETATM 251 H99 UNL 1 2.893 2.493 -0.176 1.00 0.00 H HETATM 252 HA0 UNL 1 3.371 -1.024 -0.479 1.00 0.00 H HETATM 253 HA1 UNL 1 0.823 -3.742 -2.670 1.00 0.00 H HETATM 254 HA2 UNL 1 3.637 -0.729 -2.507 1.00 0.00 H HETATM 255 HA3 UNL 1 2.462 -1.499 -3.577 1.00 0.00 H HETATM 256 HA4 UNL 1 3.545 0.663 -4.489 1.00 0.00 H HETATM 257 HA5 UNL 1 2.974 2.542 -3.654 1.00 0.00 H HETATM 258 HA6 UNL 1 1.177 1.355 -5.286 1.00 0.00 H HETATM 259 HA7 UNL 1 1.823 -1.646 -5.448 1.00 0.00 H HETATM 260 HA8 UNL 1 3.204 -1.522 -8.218 1.00 0.00 H HETATM 261 HA9 UNL 1 1.685 -2.326 -7.779 1.00 0.00 H HETATM 262 HB0 UNL 1 1.715 -1.058 -9.094 1.00 0.00 H HETATM 263 HB1 UNL 1 0.011 -1.098 -4.128 1.00 0.00 H HETATM 264 HB2 UNL 1 -0.926 0.794 -5.413 1.00 0.00 H HETATM 265 HB3 UNL 1 -0.507 2.747 -4.672 1.00 0.00 H HETATM 266 HB4 UNL 1 -2.227 0.303 -2.686 1.00 0.00 H HETATM 267 HB5 UNL 1 -2.346 -1.600 -3.544 1.00 0.00 H HETATM 268 HB6 UNL 1 -3.165 2.285 -3.895 1.00 0.00 H HETATM 269 HB7 UNL 1 -4.344 0.946 -3.944 1.00 0.00 H HETATM 270 HB8 UNL 1 -4.121 0.714 -6.038 1.00 0.00 H HETATM 271 HB9 UNL 1 2.829 0.787 1.921 1.00 0.00 H HETATM 272 HC0 UNL 1 1.519 -0.864 2.743 1.00 0.00 H HETATM 273 HC1 UNL 1 5.790 -3.568 4.055 1.00 0.00 H HETATM 274 HC2 UNL 1 6.788 -2.719 2.277 1.00 0.00 H HETATM 275 HC3 UNL 1 3.958 -4.676 1.960 1.00 0.00 H HETATM 276 HC4 UNL 1 5.939 -6.227 3.663 1.00 0.00 H HETATM 277 HC5 UNL 1 6.925 -7.951 0.586 1.00 0.00 H HETATM 278 HC6 UNL 1 7.131 -7.874 2.378 1.00 0.00 H HETATM 279 HC7 UNL 1 8.035 -6.787 1.310 1.00 0.00 H HETATM 280 HC8 UNL 1 -1.998 -4.999 0.403 1.00 0.00 H HETATM 281 HC9 UNL 1 -1.683 -2.989 -0.535 1.00 0.00 H HETATM 282 HD0 UNL 1 -6.370 -3.459 1.602 1.00 0.00 H HETATM 283 HD1 UNL 1 -7.385 -4.810 2.898 1.00 0.00 H HETATM 284 HD2 UNL 1 -7.738 -5.727 0.023 1.00 0.00 H HETATM 285 HD3 UNL 1 -8.539 -2.931 0.810 1.00 0.00 H HETATM 286 HD4 UNL 1 -11.705 -3.654 0.257 1.00 0.00 H HETATM 287 HD5 UNL 1 -10.949 -2.926 1.706 1.00 0.00 H HETATM 288 HD6 UNL 1 -11.775 -4.596 1.746 1.00 0.00 H HETATM 289 HD7 UNL 1 -6.401 -2.583 -4.103 1.00 0.00 H HETATM 290 HD8 UNL 1 -6.673 -0.599 -3.126 1.00 0.00 H CONECT 1 2 153 154 155 CONECT 2 3 3 4 CONECT 4 5 156 CONECT 5 6 151 157 CONECT 6 7 8 158 CONECT 7 159 CONECT 8 9 CONECT 9 10 12 160 CONECT 10 11 161 162 CONECT 11 163 CONECT 12 13 151 164 CONECT 13 14 CONECT 14 15 146 165 CONECT 15 16 CONECT 16 17 19 166 CONECT 17 18 167 168 CONECT 18 169 CONECT 19 20 144 170 CONECT 20 21 CONECT 21 22 142 171 CONECT 22 23 CONECT 23 24 82 172 CONECT 24 25 173 174 CONECT 25 26 CONECT 26 27 35 175 CONECT 27 28 CONECT 28 29 31 176 CONECT 29 30 177 178 CONECT 30 179 CONECT 31 32 33 180 CONECT 32 181 CONECT 33 34 35 182 CONECT 34 183 CONECT 35 36 184 CONECT 36 37 CONECT 37 38 77 185 CONECT 38 39 CONECT 39 40 42 186 CONECT 40 41 187 188 CONECT 41 189 CONECT 42 43 75 190 CONECT 43 44 CONECT 44 45 73 191 CONECT 45 46 CONECT 46 47 49 192 CONECT 47 48 193 194 CONECT 48 195 CONECT 49 50 51 196 CONECT 50 197 CONECT 51 52 73 198 CONECT 52 53 CONECT 53 54 57 72 CONECT 54 55 55 56 CONECT 56 199 CONECT 57 58 200 201 CONECT 58 59 60 202 CONECT 59 203 CONECT 60 61 65 204 CONECT 61 62 205 CONECT 62 63 64 64 CONECT 63 206 207 208 CONECT 65 66 72 209 CONECT 66 67 68 210 CONECT 67 211 CONECT 68 69 70 212 CONECT 69 213 CONECT 70 71 214 215 CONECT 71 216 CONECT 73 74 217 CONECT 74 218 CONECT 75 76 77 219 CONECT 76 220 CONECT 77 78 221 CONECT 78 79 222 CONECT 79 80 81 81 CONECT 80 223 224 225 CONECT 82 83 84 226 CONECT 83 227 CONECT 84 85 142 228 CONECT 85 86 CONECT 86 87 95 229 CONECT 87 88 CONECT 88 89 91 230 CONECT 89 90 231 232 CONECT 90 233 CONECT 91 92 93 234 CONECT 92 235 CONECT 93 94 95 236 CONECT 94 237 CONECT 95 96 238 CONECT 96 97 CONECT 97 98 137 239 CONECT 98 99 CONECT 99 100 102 240 CONECT 100 101 241 242 CONECT 101 243 CONECT 102 103 135 244 CONECT 103 104 CONECT 104 105 133 245 CONECT 105 106 CONECT 106 107 109 246 CONECT 107 108 247 248 CONECT 108 249 CONECT 109 110 111 250 CONECT 110 251 CONECT 111 112 133 252 CONECT 112 113 CONECT 113 114 117 132 CONECT 114 115 115 116 CONECT 116 253 CONECT 117 118 254 255 CONECT 118 119 120 256 CONECT 119 257 CONECT 120 121 125 258 CONECT 121 122 259 CONECT 122 123 124 124 CONECT 123 260 261 262 CONECT 125 126 132 263 CONECT 126 127 128 264 CONECT 127 265 CONECT 128 129 130 266 CONECT 129 267 CONECT 130 131 268 269 CONECT 131 270 CONECT 133 134 271 CONECT 134 272 CONECT 135 136 137 273 CONECT 136 274 CONECT 137 138 275 CONECT 138 139 276 CONECT 139 140 141 141 CONECT 140 277 278 279 CONECT 142 143 280 CONECT 143 281 CONECT 144 145 146 282 CONECT 145 283 CONECT 146 147 284 CONECT 147 148 285 CONECT 148 149 150 150 CONECT 149 286 287 288 CONECT 151 152 289 CONECT 152 290 END SMILES for HMDB0006625 (Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc)[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO INCHI for HMDB0006625 (Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc)InChI=1S/C84H138N6O62/c1-20(101)85-39-26(107)7-83(81(128)129,149-65(39)45(111)28(109)9-91)151-68-49(115)32(13-95)134-77(59(68)125)144-63-36(17-99)139-74(43(54(63)120)89-24(5)105)147-70-56(122)47(113)30(11-93)136-79(70)132-19-38-51(117)67(58(124)76(141-38)143-62-35(16-98)138-73(42(53(62)119)88-23(4)104)142-61-34(15-97)133-72(127)41(52(61)118)87-22(3)103)146-80-71(57(123)48(114)31(12-94)137-80)148-75-44(90-25(6)106)55(121)64(37(18-100)140-75)145-78-60(126)69(50(116)33(14-96)135-78)152-84(82(130)131)8-27(108)40(86-21(2)102)66(150-84)46(112)29(110)10-92/h26-80,91-100,107-127H,7-19H2,1-6H3,(H,85,101)(H,86,102)(H,87,103)(H,88,104)(H,89,105)(H,90,106)(H,128,129)(H,130,131)/t26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51+,52+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67-,68-,69-,70-,71-,72?,73-,74-,75-,76-,77-,78-,79-,80+,83-,84-/m0/s1 Structure for HMDB0006625 (Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc)
3D Structure for HMDB0006625 (Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2) Man(1->3)Neu5Ac(2->3)Gal(1->4)GlcNAc(1->2)Man(1->6)Man(1->4)GlcNAc(1->4)GlcNAc) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C84H138N6O62 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2223.9975 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2222.78300501 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2S,3S,4S,5S,6R)-2-{[(2R,3R,4S,5S,6S)-4-{[(2R,3S,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6S)-5-acetamido-6-{[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2S,3S,4S,5S,6R)-2-{[(2R,3R,4S,5S,6S)-4-{[(2R,3S,4S,5S,6R)-3-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6S)-5-acetamido-6-{[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxyoxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 145211-77-4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C84H138N6O62/c1-20(101)85-39-26(107)7-83(81(128)129,149-65(39)45(111)28(109)9-91)151-68-49(115)32(13-95)134-77(59(68)125)144-63-36(17-99)139-74(43(54(63)120)89-24(5)105)147-70-56(122)47(113)30(11-93)136-79(70)132-19-38-51(117)67(58(124)76(141-38)143-62-35(16-98)138-73(42(53(62)119)88-23(4)104)142-61-34(15-97)133-72(127)41(52(61)118)87-22(3)103)146-80-71(57(123)48(114)31(12-94)137-80)148-75-44(90-25(6)106)55(121)64(37(18-100)140-75)145-78-60(126)69(50(116)33(14-96)135-78)152-84(82(130)131)8-27(108)40(86-21(2)102)66(150-84)46(112)29(110)10-92/h26-80,91-100,107-127H,7-19H2,1-6H3,(H,85,101)(H,86,102)(H,87,103)(H,88,104)(H,89,105)(H,90,106)(H,128,129)(H,130,131)/t26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51+,52+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67-,68-,69-,70-,71-,72?,73-,74-,75-,76-,77-,78-,79-,80+,83-,84-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RDUPXSKIKTZZLY-FKVHUISKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligosaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Source
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Retention TimesUnderivatized
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB024012 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9084725 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10909468 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 154383 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
