Showing metabocard for VI3NeuAc-nLc6Cer (HMDB0062450)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-03-23 01:31:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 03:17:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0062450 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | VI3NeuAc-nLc6Cer | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyethylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.g. S-,C-, or N-type) has been reported (2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyethylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is a moderately basic compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0062450 (VI3NeuAc-nLc6Cer)
Mrv1652303231702312D
155161 0 0 1 0 999 V2000
-5.5794 16.3066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5794 17.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8649 17.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1504 17.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4360 17.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7215 17.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0070 17.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2925 17.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5781 17.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1364 17.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8509 17.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5653 17.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2798 17.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9943 17.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7088 17.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2938 17.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0083 17.9566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2938 18.3691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5794 17.9566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5794 18.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0083 18.7816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2938 19.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0083 19.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7228 20.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7228 20.8441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0083 20.4316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4373 21.2566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4373 22.0816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4373 22.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1517 22.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8662 22.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7228 22.4941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0083 22.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7228 23.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4373 23.7316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7228 24.1441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1517 23.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8662 23.7316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5807 24.1441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5807 23.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2951 23.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8662 24.5566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8662 25.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5807 24.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1517 24.9691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4373 25.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1517 25.7941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8662 26.2066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1517 26.6191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5807 25.7941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2951 26.2066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0096 26.6191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0096 25.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0096 24.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2951 27.0316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2951 27.8566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0096 27.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0096 28.2691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.7241 27.8566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2951 28.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2951 29.5066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2951 30.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5807 29.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5807 30.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0096 29.9191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.7241 30.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0096 30.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7241 29.5066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.4386 29.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4386 29.9191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.1530 29.5066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.1530 30.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1530 28.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.8675 28.2691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.5820 27.8566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8675 27.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1530 27.0316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.5820 28.6816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.2964 29.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2964 28.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.0109 28.6816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.0109 27.8566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0109 29.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.7254 29.9191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.4398 30.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7254 30.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.4398 31.1566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.4398 29.5066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.1543 29.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.1543 29.9191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.4398 28.6816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.4398 27.8566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.1543 28.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.1543 27.4441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.3419 27.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.8116 26.9554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.2813 26.3234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.9991 27.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.0937 26.1802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-18.3759 25.4049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5634 25.5482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.7510 25.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4688 26.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2207 25.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.9062 26.0369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-19.7187 25.8937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.4365 26.6689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.1884 25.2617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.4705 24.4864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.6581 24.6297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.0008 25.1184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-20.8133 24.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.5311 25.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.2830 24.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.0955 24.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.9668 27.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.4971 26.9554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.2490 28.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.7254 28.2691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.7254 29.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7254 27.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.5820 29.5066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.5820 30.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2964 29.9191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.8675 29.9191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.8675 29.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8675 30.7441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.1530 31.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4386 30.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1530 31.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7241 28.6816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0096 29.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4386 28.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5807 27.4441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8662 27.8566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5807 28.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8662 27.0316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5807 26.6191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1517 27.4441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4373 27.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7228 27.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4373 26.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4373 24.5566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1517 24.1441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7228 24.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0083 22.0816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2938 21.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2938 22.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0083 21.2566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7228 21.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2938 20.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7228 18.3691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7228 17.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0083 17.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4373 17.1316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 4 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
2 16 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 1 0 0 0
18 20 1 6 0 0 0
18 21 1 0 0 0 0
21 22 1 6 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
25 24 1 6 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 6 0 0 0
30 31 1 0 0 0 0
28 32 1 0 0 0 0
32 33 1 6 0 0 0
32 34 1 1 0 0 0
35 34 1 6 0 0 0
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45 46 1 1 0 0 0
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51 55 1 0 0 0 0
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58 57 1 1 0 0 0
58 59 1 6 0 0 0
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60 61 1 0 0 0 0
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61 65 1 0 0 0 0
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65 67 1 1 0 0 0
65 68 1 0 0 0 0
68 69 1 6 0 0 0
68 70 1 1 0 0 0
71 70 1 6 0 0 0
71 72 1 1 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 1 0 0 0
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76 77 1 0 0 0 0
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78 79 1 6 0 0 0
78 80 1 1 0 0 0
81 80 1 1 0 0 0
81 82 1 6 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 6 0 0 0
84 86 1 1 0 0 0
86 87 1 0 0 0 0
84 88 1 0 0 0 0
88 89 1 6 0 0 0
88 90 1 1 0 0 0
88 91 1 0 0 0 0
91 92 1 6 0 0 0
91 93 1 1 0 0 0
94 93 1 6 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 1 0 0 0
96 98 1 6 0 0 0
96 99 1 0 0 0 0
99100 1 6 0 0 0
99101 1 1 0 0 0
101102 2 0 0 0 0
102103 1 4 0 0 0
102104 1 0 0 0 0
99105 1 0 0 0 0
105106 1 1 0 0 0
105107 1 0 0 0 0
94107 1 0 0 0 0
105108 1 6 0 0 0
108109 1 1 0 0 0
108110 1 6 0 0 0
108111 1 0 0 0 0
111112 1 6 0 0 0
111113 1 1 0 0 0
111114 1 0 0 0 0
114115 1 0 0 0 0
94116 1 1 0 0 0
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116118 2 0 0 0 0
91119 1 0 0 0 0
81119 1 0 0 0 0
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119121 1 1 0 0 0
78122 1 0 0 0 0
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122125 1 0 0 0 0
71125 1 0 0 0 0
125126 1 6 0 0 0
125127 1 6 0 0 0
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128130 1 0 0 0 0
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131132 1 1 0 0 0
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55134 1 0 0 0 0
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140141 1 4 0 0 0
140142 1 0 0 0 0
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35143 1 0 0 0 0
143144 1 6 0 0 0
143145 1 6 0 0 0
32146 1 0 0 0 0
146147 1 1 0 0 0
146148 1 6 0 0 0
146149 1 0 0 0 0
25149 1 0 0 0 0
149150 1 6 0 0 0
149151 1 6 0 0 0
21152 1 6 0 0 0
152153 2 0 0 0 0
153154 1 4 0 0 0
153155 1 0 0 0 0
M END
3D MOL for HMDB0062450 (VI3NeuAc-nLc6Cer)HMDB0062450
RDKit 3D
VI3NeuAc-nLc6Cer
238244 0 0 0 0 0 0 0 0999 V2000
-4.5619 -4.7541 -5.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4783 -5.0098 -4.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7933 -5.9704 -3.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7468 -5.7931 -2.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1745 -5.5556 -2.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8109 -4.3275 -2.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3402 -4.4043 -2.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0324 -3.1809 -3.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5425 -1.9076 -2.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3052 -0.7531 -3.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0336 0.5945 -2.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7100 1.2159 -2.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5227 0.6117 -2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5683 0.4766 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5113 -0.6434 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5595 -0.6708 1.6191 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7307 -1.1074 2.1637 O 0 0 0 0 0 0 0 0 0 0 0 0
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116238 1 0
M END
3D SDF for HMDB0062450 (VI3NeuAc-nLc6Cer)
Mrv1652303231702312D
155161 0 0 1 0 999 V2000
-5.5794 16.3066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5794 17.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8649 17.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1504 17.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4360 17.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7215 17.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0070 17.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2925 17.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5781 17.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1364 17.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8509 17.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5653 17.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2798 17.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9943 17.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7088 17.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2938 17.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0083 17.9566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2938 18.3691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5794 17.9566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5794 18.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0083 18.7816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2938 19.1941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0083 19.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7228 20.0191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7228 20.8441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0083 20.4316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4373 21.2566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4373 22.0816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4373 22.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1517 22.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8662 22.0816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7228 22.4941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0083 22.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7228 23.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4373 23.7316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7228 24.1441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1517 23.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8662 23.7316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.5807 24.1441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5807 23.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2951 23.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8662 24.5566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8662 25.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5807 24.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1517 24.9691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4373 25.3816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1517 25.7941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8662 26.2066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.1517 26.6191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5807 25.7941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2951 26.2066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.0096 26.6191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0096 25.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0096 24.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2951 27.0316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2951 27.8566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0096 27.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0096 28.2691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.7241 27.8566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2951 28.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2951 29.5066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2951 30.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5807 29.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5807 30.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0096 29.9191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.7241 30.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0096 30.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7241 29.5066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.4386 29.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4386 29.9191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.1530 29.5066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.1530 30.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1530 28.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.8675 28.2691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.5820 27.8566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8675 27.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1530 27.0316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.5820 28.6816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.2964 29.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2964 28.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.0109 28.6816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.0109 27.8566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0109 29.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.7254 29.9191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.4398 30.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7254 30.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.4398 31.1566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.4398 29.5066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.1543 29.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.1543 29.9191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.4398 28.6816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.4398 27.8566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.1543 28.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.1543 27.4441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.3419 27.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.8116 26.9554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.2813 26.3234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.9991 27.0987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.0937 26.1802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-18.3759 25.4049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.5634 25.5482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-16.7510 25.6914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4688 26.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2207 25.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.9062 26.0369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-19.7187 25.8937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.4365 26.6689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.1884 25.2617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.4705 24.4864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.6581 24.6297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.0008 25.1184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-20.8133 24.9751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.5311 25.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.2830 24.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.0955 24.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-19.9668 27.5874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.4971 26.9554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.2490 28.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.7254 28.2691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.7254 29.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.7254 27.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.5820 29.5066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.5820 30.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.2964 29.9191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.8675 29.9191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.8675 29.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8675 30.7441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.1530 31.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4386 30.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1530 31.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7241 28.6816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0096 29.0941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4386 28.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5807 27.4441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.8662 27.8566 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5807 28.2691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8662 27.0316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5807 26.6191 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1517 27.4441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4373 27.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7228 27.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4373 26.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4373 24.5566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1517 24.1441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7228 24.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0083 22.0816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2938 21.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2938 22.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0083 21.2566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7228 21.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2938 20.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7228 18.3691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7228 17.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0083 17.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4373 17.1316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 4 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
2 16 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 1 0 0 0
18 20 1 6 0 0 0
18 21 1 0 0 0 0
21 22 1 6 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
25 24 1 6 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 6 0 0 0
30 31 1 0 0 0 0
28 32 1 0 0 0 0
32 33 1 6 0 0 0
32 34 1 1 0 0 0
35 34 1 6 0 0 0
35 36 1 1 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 1 0 0 0
38 40 1 6 0 0 0
40 41 1 0 0 0 0
38 42 1 0 0 0 0
42 43 1 1 0 0 0
42 44 1 6 0 0 0
42 45 1 0 0 0 0
45 46 1 1 0 0 0
45 47 1 6 0 0 0
48 47 1 6 0 0 0
48 49 1 1 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 1 0 0 0
51 53 1 6 0 0 0
53 54 1 0 0 0 0
51 55 1 0 0 0 0
55 56 1 6 0 0 0
55 57 1 1 0 0 0
58 57 1 1 0 0 0
58 59 1 6 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 6 0 0 0
61 63 1 1 0 0 0
63 64 1 0 0 0 0
61 65 1 0 0 0 0
65 66 1 6 0 0 0
65 67 1 1 0 0 0
65 68 1 0 0 0 0
68 69 1 6 0 0 0
68 70 1 1 0 0 0
71 70 1 6 0 0 0
71 72 1 1 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 1 0 0 0
74 76 1 6 0 0 0
76 77 1 0 0 0 0
74 78 1 0 0 0 0
78 79 1 6 0 0 0
78 80 1 1 0 0 0
81 80 1 1 0 0 0
81 82 1 6 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 6 0 0 0
84 86 1 1 0 0 0
86 87 1 0 0 0 0
84 88 1 0 0 0 0
88 89 1 6 0 0 0
88 90 1 1 0 0 0
88 91 1 0 0 0 0
91 92 1 6 0 0 0
91 93 1 1 0 0 0
94 93 1 6 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 1 0 0 0
96 98 1 6 0 0 0
96 99 1 0 0 0 0
99100 1 6 0 0 0
99101 1 1 0 0 0
101102 2 0 0 0 0
102103 1 4 0 0 0
102104 1 0 0 0 0
99105 1 0 0 0 0
105106 1 1 0 0 0
105107 1 0 0 0 0
94107 1 0 0 0 0
105108 1 6 0 0 0
108109 1 1 0 0 0
108110 1 6 0 0 0
108111 1 0 0 0 0
111112 1 6 0 0 0
111113 1 1 0 0 0
111114 1 0 0 0 0
114115 1 0 0 0 0
94116 1 1 0 0 0
116117 1 0 0 0 0
116118 2 0 0 0 0
91119 1 0 0 0 0
81119 1 0 0 0 0
119120 1 1 0 0 0
119121 1 1 0 0 0
78122 1 0 0 0 0
122123 1 1 0 0 0
122124 1 6 0 0 0
122125 1 0 0 0 0
71125 1 0 0 0 0
125126 1 6 0 0 0
125127 1 6 0 0 0
127128 2 0 0 0 0
128129 1 4 0 0 0
128130 1 0 0 0 0
68131 1 0 0 0 0
58131 1 0 0 0 0
131132 1 1 0 0 0
131133 1 1 0 0 0
55134 1 0 0 0 0
134135 1 1 0 0 0
134136 1 6 0 0 0
134137 1 0 0 0 0
48137 1 0 0 0 0
137138 1 6 0 0 0
137139 1 6 0 0 0
139140 2 0 0 0 0
140141 1 4 0 0 0
140142 1 0 0 0 0
45143 1 0 0 0 0
35143 1 0 0 0 0
143144 1 6 0 0 0
143145 1 6 0 0 0
32146 1 0 0 0 0
146147 1 1 0 0 0
146148 1 6 0 0 0
146149 1 0 0 0 0
25149 1 0 0 0 0
149150 1 6 0 0 0
149151 1 6 0 0 0
21152 1 6 0 0 0
152153 2 0 0 0 0
153154 1 4 0 0 0
153155 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0062450
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]C(CCCCCCCCCCCCC)=C([H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@@]([H])(O[C@]6([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]7(C[C@]([H])(O)[C@@]([H])(N=C(C)O)[C@@]([H])(O7)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)[C@@]6([H])O)[C@]([H])(O)[C@@]5([H])N=C(C)O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])N=C(C)O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)N=C(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C71H122N4O41/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(87)33(72-29(2)83)28-103-66-53(97)52(96)59(42(27-82)109-66)112-68-55(99)62(48(92)38(23-78)105-68)114-64-44(74-31(4)85)50(94)57(40(25-80)107-64)110-67-54(98)61(47(91)37(22-77)104-67)113-65-45(75-32(5)86)51(95)58(41(26-81)108-65)111-69-56(100)63(49(93)39(24-79)106-69)116-71(70(101)102)20-35(88)43(73-30(3)84)60(115-71)46(90)36(89)21-76/h18-19,33-69,76-82,87-100H,6-17,20-28H2,1-5H3,(H,72,83)(H,73,84)(H,74,85)(H,75,86)(H,101,102)/t33-,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-,71-/m0/s1
> <INCHI_KEY>
DKFPAZPUUSLXBX-RBRDEBIYSA-N
> <FORMULA>
C71H122N4O41
> <MOLECULAR_WEIGHT>
1687.744
> <EXACT_MASS>
1686.758449364
> <JCHEM_ACCEPTOR_COUNT>
45
> <JCHEM_ATOM_COUNT>
238
> <JCHEM_AVERAGE_POLARIZABILITY>
174.24522155019713
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <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,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyethylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.09
> <JCHEM_LOGP>
-6.468273018316734
> <ALOGPS_LOGS>
-2.89
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.944636032462305
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.992202252646848
> <JCHEM_PKA_STRONGEST_BASIC>
2.3367237304668063
> <JCHEM_POLAR_SURFACE_AREA>
721.7100000000004
> <JCHEM_REFRACTIVITY>
380.3762999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.16e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyethylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0062450 (VI3NeuAc-nLc6Cer)HMDB0062450
RDKit 3D
VI3NeuAc-nLc6Cer
238244 0 0 0 0 0 0 0 0999 V2000
-4.5619 -4.7541 -5.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4783 -5.0098 -4.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7933 -5.9704 -3.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7468 -5.7931 -2.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1745 -5.5556 -2.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8109 -4.3275 -2.8049 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3402 -4.4043 -2.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0324 -3.1809 -3.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5425 -1.9076 -2.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3052 -0.7531 -3.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0336 0.5945 -2.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7100 1.2159 -2.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5227 0.6117 -2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5683 0.4766 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5113 -0.6434 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5595 -0.6708 1.6191 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7307 -1.1074 2.1637 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4123 -1.5502 2.1396 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1832 -1.2473 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6610 -0.0207 1.4502 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9476 0.1851 2.6273 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0062450 (VI3NeuAc-nLc6Cer)HEADER PROTEIN 23-MAR-17 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-MAR-17 0 HETATM 1 H UNK 0 -10.415 30.439 0.000 0.00 0.00 H+0 HETATM 2 C UNK 0 -10.415 31.979 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -9.081 32.749 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.747 31.979 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.414 32.749 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.080 31.979 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.746 32.749 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.413 31.979 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.079 32.749 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 0.255 31.979 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 1.588 32.749 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 2.922 31.979 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.256 32.749 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 5.589 31.979 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 6.923 32.749 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -11.749 32.749 0.000 0.00 0.00 C+0 HETATM 17 H UNK 0 -13.082 33.519 0.000 0.00 0.00 H+0 HETATM 18 C UNK 0 -11.749 34.289 0.000 0.00 0.00 C+0 HETATM 19 H UNK 0 -10.415 33.519 0.000 0.00 0.00 H+0 HETATM 20 O UNK 0 -10.415 35.059 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -13.082 35.059 0.000 0.00 0.00 C+0 HETATM 22 H UNK 0 -11.749 35.829 0.000 0.00 0.00 H+0 HETATM 23 C UNK 0 -13.082 36.599 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -14.416 37.369 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -14.416 38.909 0.000 0.00 0.00 C+0 HETATM 26 H UNK 0 -13.082 38.139 0.000 0.00 0.00 H+0 HETATM 27 O UNK 0 -15.750 39.679 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -15.750 41.219 0.000 0.00 0.00 C+0 HETATM 29 H UNK 0 -15.750 42.759 0.000 0.00 0.00 H+0 HETATM 30 C UNK 0 -17.083 41.989 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -18.417 41.219 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -14.416 41.989 0.000 0.00 0.00 C+0 HETATM 33 H UNK 0 -13.082 42.759 0.000 0.00 0.00 H+0 HETATM 34 O UNK 0 -14.416 43.529 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -15.750 44.299 0.000 0.00 0.00 C+0 HETATM 36 H UNK 0 -14.416 45.069 0.000 0.00 0.00 H+0 HETATM 37 O UNK 0 -17.083 43.529 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -18.417 44.299 0.000 0.00 0.00 C+0 HETATM 39 H UNK 0 -19.751 45.069 0.000 0.00 0.00 H+0 HETATM 40 C UNK 0 -19.751 43.529 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -21.084 44.299 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -18.417 45.839 0.000 0.00 0.00 C+0 HETATM 43 H UNK 0 -18.417 47.379 0.000 0.00 0.00 H+0 HETATM 44 O UNK 0 -19.751 46.609 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -17.083 46.609 0.000 0.00 0.00 C+0 HETATM 46 H UNK 0 -15.750 47.379 0.000 0.00 0.00 H+0 HETATM 47 O UNK 0 -17.083 48.149 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -18.417 48.919 0.000 0.00 0.00 C+0 HETATM 49 H UNK 0 -17.083 49.689 0.000 0.00 0.00 H+0 HETATM 50 O UNK 0 -19.751 48.149 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -21.084 48.919 0.000 0.00 0.00 C+0 HETATM 52 H UNK 0 -22.418 49.689 0.000 0.00 0.00 H+0 HETATM 53 C UNK 0 -22.418 48.149 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -22.418 46.609 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -21.084 50.459 0.000 0.00 0.00 C+0 HETATM 56 H UNK 0 -21.084 51.999 0.000 0.00 0.00 H+0 HETATM 57 O UNK 0 -22.418 51.229 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -22.418 52.769 0.000 0.00 0.00 C+0 HETATM 59 H UNK 0 -23.752 51.999 0.000 0.00 0.00 H+0 HETATM 60 O UNK 0 -21.084 53.539 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -21.084 55.079 0.000 0.00 0.00 C+0 HETATM 62 H UNK 0 -21.084 56.619 0.000 0.00 0.00 H+0 HETATM 63 C UNK 0 -19.751 55.849 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -19.751 57.389 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -22.418 55.849 0.000 0.00 0.00 C+0 HETATM 66 H UNK 0 -23.752 56.619 0.000 0.00 0.00 H+0 HETATM 67 O UNK 0 -22.418 57.389 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -23.752 55.079 0.000 0.00 0.00 C+0 HETATM 69 H UNK 0 -25.085 54.309 0.000 0.00 0.00 H+0 HETATM 70 O UNK 0 -25.085 55.849 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -26.419 55.079 0.000 0.00 0.00 C+0 HETATM 72 H UNK 0 -26.419 56.619 0.000 0.00 0.00 H+0 HETATM 73 O UNK 0 -26.419 53.539 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -27.753 52.769 0.000 0.00 0.00 C+0 HETATM 75 H UNK 0 -29.086 51.999 0.000 0.00 0.00 H+0 HETATM 76 C UNK 0 -27.753 51.229 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 -26.419 50.459 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 -29.086 53.539 0.000 0.00 0.00 C+0 HETATM 79 H UNK 0 -30.420 54.309 0.000 0.00 0.00 H+0 HETATM 80 O UNK 0 -30.420 52.769 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 -31.754 53.539 0.000 0.00 0.00 C+0 HETATM 82 H UNK 0 -31.754 51.999 0.000 0.00 0.00 H+0 HETATM 83 O UNK 0 -31.754 55.079 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -33.087 55.849 0.000 0.00 0.00 C+0 HETATM 85 H UNK 0 -34.421 56.619 0.000 0.00 0.00 H+0 HETATM 86 C UNK 0 -33.087 57.389 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 -34.421 58.159 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -34.421 55.079 0.000 0.00 0.00 C+0 HETATM 89 H UNK 0 -35.755 54.309 0.000 0.00 0.00 H+0 HETATM 90 O UNK 0 -35.755 55.849 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 -34.421 53.539 0.000 0.00 0.00 C+0 HETATM 92 H UNK 0 -34.421 51.999 0.000 0.00 0.00 H+0 HETATM 93 O UNK 0 -35.755 52.769 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 -35.755 51.229 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -34.238 51.496 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -33.248 50.317 0.000 0.00 0.00 C+0 HETATM 97 H UNK 0 -32.258 49.137 0.000 0.00 0.00 H+0 HETATM 98 O UNK 0 -31.732 50.584 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 -33.775 48.870 0.000 0.00 0.00 C+0 HETATM 100 H UNK 0 -34.302 47.423 0.000 0.00 0.00 H+0 HETATM 101 N UNK 0 -32.785 47.690 0.000 0.00 0.00 N+0 HETATM 102 C UNK 0 -31.268 47.957 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 -30.742 49.404 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 -30.279 46.778 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 -35.292 48.602 0.000 0.00 0.00 C+0 HETATM 106 H UNK 0 -36.808 48.335 0.000 0.00 0.00 H+0 HETATM 107 O UNK 0 -36.281 49.782 0.000 0.00 0.00 O+0 HETATM 108 C UNK 0 -35.818 47.155 0.000 0.00 0.00 C+0 HETATM 109 H UNK 0 -36.345 45.708 0.000 0.00 0.00 H+0 HETATM 110 O UNK 0 -34.828 45.975 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 -37.335 46.888 0.000 0.00 0.00 C+0 HETATM 112 H UNK 0 -38.851 46.620 0.000 0.00 0.00 H+0 HETATM 113 O UNK 0 -38.325 48.067 0.000 0.00 0.00 O+0 HETATM 114 C UNK 0 -37.862 45.441 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 -39.378 45.173 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 -37.271 51.496 0.000 0.00 0.00 C+0 HETATM 117 O UNK 0 -38.261 50.317 0.000 0.00 0.00 O+0 HETATM 118 O UNK 0 -37.798 52.944 0.000 0.00 0.00 O+0 HETATM 119 C UNK 0 -33.087 52.769 0.000 0.00 0.00 C+0 HETATM 120 H UNK 0 -33.087 54.309 0.000 0.00 0.00 H+0 HETATM 121 O UNK 0 -33.087 51.229 0.000 0.00 0.00 O+0 HETATM 122 C UNK 0 -29.086 55.079 0.000 0.00 0.00 C+0 HETATM 123 H UNK 0 -29.086 56.619 0.000 0.00 0.00 H+0 HETATM 124 O UNK 0 -30.420 55.849 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 -27.753 55.849 0.000 0.00 0.00 C+0 HETATM 126 H UNK 0 -27.753 54.309 0.000 0.00 0.00 H+0 HETATM 127 N UNK 0 -27.753 57.389 0.000 0.00 0.00 N+0 HETATM 128 C UNK 0 -26.419 58.159 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 -25.085 57.389 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 -26.419 59.699 0.000 0.00 0.00 O+0 HETATM 131 C UNK 0 -23.752 53.539 0.000 0.00 0.00 C+0 HETATM 132 H UNK 0 -22.418 54.309 0.000 0.00 0.00 H+0 HETATM 133 O UNK 0 -25.085 52.769 0.000 0.00 0.00 O+0 HETATM 134 C UNK 0 -19.751 51.229 0.000 0.00 0.00 C+0 HETATM 135 H UNK 0 -18.417 51.999 0.000 0.00 0.00 H+0 HETATM 136 O UNK 0 -19.751 52.769 0.000 0.00 0.00 O+0 HETATM 137 C UNK 0 -18.417 50.459 0.000 0.00 0.00 C+0 HETATM 138 H UNK 0 -19.751 49.689 0.000 0.00 0.00 H+0 HETATM 139 N UNK 0 -17.083 51.229 0.000 0.00 0.00 N+0 HETATM 140 C UNK 0 -15.750 50.459 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 -14.416 51.229 0.000 0.00 0.00 C+0 HETATM 142 O UNK 0 -15.750 48.919 0.000 0.00 0.00 O+0 HETATM 143 C UNK 0 -15.750 45.839 0.000 0.00 0.00 C+0 HETATM 144 H UNK 0 -17.083 45.069 0.000 0.00 0.00 H+0 HETATM 145 O UNK 0 -14.416 46.609 0.000 0.00 0.00 O+0 HETATM 146 C UNK 0 -13.082 41.219 0.000 0.00 0.00 C+0 HETATM 147 H UNK 0 -11.749 40.449 0.000 0.00 0.00 H+0 HETATM 148 O UNK 0 -11.749 41.989 0.000 0.00 0.00 O+0 HETATM 149 C UNK 0 -13.082 39.679 0.000 0.00 0.00 C+0 HETATM 150 H UNK 0 -14.416 40.449 0.000 0.00 0.00 H+0 HETATM 151 O UNK 0 -11.749 38.909 0.000 0.00 0.00 O+0 HETATM 152 N UNK 0 -14.416 34.289 0.000 0.00 0.00 N+0 HETATM 153 C UNK 0 -14.416 32.749 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 -13.082 31.979 0.000 0.00 0.00 C+0 HETATM 155 O UNK 0 -15.750 31.979 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 16 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 CONECT 16 2 17 18 CONECT 17 16 CONECT 18 16 19 20 21 CONECT 19 18 CONECT 20 18 CONECT 21 18 22 23 152 CONECT 22 21 CONECT 23 21 24 CONECT 24 23 25 CONECT 25 24 26 27 149 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 30 32 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 CONECT 32 28 33 34 146 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 36 37 143 CONECT 36 35 CONECT 37 35 38 CONECT 38 37 39 40 42 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 CONECT 42 38 43 44 45 CONECT 43 42 CONECT 44 42 CONECT 45 42 46 47 143 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 49 50 137 CONECT 49 48 CONECT 50 48 51 CONECT 51 50 52 53 55 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 CONECT 55 51 56 57 134 CONECT 56 55 CONECT 57 55 58 CONECT 58 57 59 60 131 CONECT 59 58 CONECT 60 58 61 CONECT 61 60 62 63 65 CONECT 62 61 CONECT 63 61 64 CONECT 64 63 CONECT 65 61 66 67 68 CONECT 66 65 CONECT 67 65 CONECT 68 65 69 70 131 CONECT 69 68 CONECT 70 68 71 CONECT 71 70 72 73 125 CONECT 72 71 CONECT 73 71 74 CONECT 74 73 75 76 78 CONECT 75 74 CONECT 76 74 77 CONECT 77 76 CONECT 78 74 79 80 122 CONECT 79 78 CONECT 80 78 81 CONECT 81 80 82 83 119 CONECT 82 81 CONECT 83 81 84 CONECT 84 83 85 86 88 CONECT 85 84 CONECT 86 84 87 CONECT 87 86 CONECT 88 84 89 90 91 CONECT 89 88 CONECT 90 88 CONECT 91 88 92 93 119 CONECT 92 91 CONECT 93 91 94 CONECT 94 93 95 107 116 CONECT 95 94 96 CONECT 96 95 97 98 99 CONECT 97 96 CONECT 98 96 CONECT 99 96 100 101 105 CONECT 100 99 CONECT 101 99 102 CONECT 102 101 103 104 CONECT 103 102 CONECT 104 102 CONECT 105 99 106 107 108 CONECT 106 105 CONECT 107 105 94 CONECT 108 105 109 110 111 CONECT 109 108 CONECT 110 108 CONECT 111 108 112 113 114 CONECT 112 111 CONECT 113 111 CONECT 114 111 115 CONECT 115 114 CONECT 116 94 117 118 CONECT 117 116 CONECT 118 116 CONECT 119 91 81 120 121 CONECT 120 119 CONECT 121 119 CONECT 122 78 123 124 125 CONECT 123 122 CONECT 124 122 CONECT 125 122 71 126 127 CONECT 126 125 CONECT 127 125 128 CONECT 128 127 129 130 CONECT 129 128 CONECT 130 128 CONECT 131 68 58 132 133 CONECT 132 131 CONECT 133 131 CONECT 134 55 135 136 137 CONECT 135 134 CONECT 136 134 CONECT 137 134 48 138 139 CONECT 138 137 CONECT 139 137 140 CONECT 140 139 141 142 CONECT 141 140 CONECT 142 140 CONECT 143 45 35 144 145 CONECT 144 143 CONECT 145 143 CONECT 146 32 147 148 149 CONECT 147 146 CONECT 148 146 CONECT 149 146 25 150 151 CONECT 150 149 CONECT 151 149 CONECT 152 21 153 CONECT 153 152 154 155 CONECT 154 153 CONECT 155 153 MASTER 0 0 0 0 0 0 0 0 155 0 322 0 END 3D PDB for HMDB0062450 (VI3NeuAc-nLc6Cer)COMPND HMDB0062450 HETATM 1 C1 UNL 1 -4.562 -4.754 -5.386 1.00 0.00 C HETATM 2 C2 UNL 1 -3.478 -5.010 -4.406 1.00 0.00 C HETATM 3 C3 UNL 1 -3.793 -5.970 -3.352 1.00 0.00 C HETATM 4 C4 UNL 1 -4.747 -5.793 -2.285 1.00 0.00 C HETATM 5 C5 UNL 1 -6.174 -5.556 -2.304 1.00 0.00 C HETATM 6 C6 UNL 1 -6.811 -4.328 -2.805 1.00 0.00 C HETATM 7 C7 UNL 1 -8.340 -4.404 -2.613 1.00 0.00 C HETATM 8 C8 UNL 1 -9.032 -3.181 -3.130 1.00 0.00 C HETATM 9 C9 UNL 1 -8.542 -1.908 -2.431 1.00 0.00 C HETATM 10 C10 UNL 1 -9.305 -0.753 -3.005 1.00 0.00 C HETATM 11 C11 UNL 1 -9.034 0.594 -2.495 1.00 0.00 C HETATM 12 C12 UNL 1 -7.710 1.216 -2.652 1.00 0.00 C HETATM 13 C13 UNL 1 -6.523 0.612 -2.022 1.00 0.00 C HETATM 14 C14 UNL 1 -6.568 0.477 -0.565 1.00 0.00 C HETATM 15 C15 UNL 1 -6.511 -0.643 0.137 1.00 0.00 C HETATM 16 C16 UNL 1 -6.559 -0.671 1.619 1.00 0.00 C HETATM 17 O1 UNL 1 -7.731 -1.107 2.164 1.00 0.00 O HETATM 18 C17 UNL 1 -5.412 -1.550 2.140 1.00 0.00 C HETATM 19 C18 UNL 1 -4.183 -1.247 1.258 1.00 0.00 C HETATM 20 O2 UNL 1 -3.661 -0.021 1.450 1.00 0.00 O HETATM 21 C19 UNL 1 -2.948 0.185 2.627 1.00 0.00 C HETATM 22 O3 UNL 1 -3.495 1.216 3.346 1.00 0.00 O HETATM 23 C20 UNL 1 -2.550 1.820 4.209 1.00 0.00 C HETATM 24 C21 UNL 1 -3.358 2.615 5.225 1.00 0.00 C HETATM 25 O4 UNL 1 -4.205 1.786 5.947 1.00 0.00 O HETATM 26 C22 UNL 1 -1.586 2.672 3.460 1.00 0.00 C HETATM 27 O5 UNL 1 -0.261 2.397 3.773 1.00 0.00 O HETATM 28 C23 UNL 1 0.514 3.506 3.937 1.00 0.00 C HETATM 29 O6 UNL 1 1.321 3.642 2.762 1.00 0.00 O HETATM 30 C24 UNL 1 1.741 4.983 2.820 1.00 0.00 C HETATM 31 C25 UNL 1 2.189 5.487 1.472 1.00 0.00 C HETATM 32 O7 UNL 1 1.073 5.360 0.612 1.00 0.00 O HETATM 33 C26 UNL 1 2.817 5.067 3.836 1.00 0.00 C HETATM 34 O8 UNL 1 4.056 4.939 3.224 1.00 0.00 O HETATM 35 C27 UNL 1 2.744 4.018 4.934 1.00 0.00 C HETATM 36 O9 UNL 1 3.602 2.977 4.606 1.00 0.00 O HETATM 37 C28 UNL 1 4.806 2.987 5.314 1.00 0.00 C HETATM 38 O10 UNL 1 5.862 3.108 4.459 1.00 0.00 O HETATM 39 C29 UNL 1 6.269 1.955 3.793 1.00 0.00 C HETATM 40 C30 UNL 1 5.998 2.101 2.311 1.00 0.00 C HETATM 41 O11 UNL 1 6.698 3.231 1.832 1.00 0.00 O HETATM 42 C31 UNL 1 5.577 0.775 4.327 1.00 0.00 C HETATM 43 O12 UNL 1 6.019 -0.415 3.768 1.00 0.00 O HETATM 44 C32 UNL 1 5.006 -1.217 3.376 1.00 0.00 C HETATM 45 O13 UNL 1 4.914 -2.259 4.361 1.00 0.00 O HETATM 46 C33 UNL 1 3.754 -2.976 4.168 1.00 0.00 C HETATM 47 C34 UNL 1 4.123 -4.434 4.027 1.00 0.00 C HETATM 48 O14 UNL 1 4.782 -4.902 5.185 1.00 0.00 O HETATM 49 C35 UNL 1 2.853 -2.570 3.077 1.00 0.00 C HETATM 50 O15 UNL 1 1.850 -3.533 2.825 1.00 0.00 O HETATM 51 C36 UNL 1 3.519 -2.152 1.797 1.00 0.00 C HETATM 52 O16 UNL 1 3.310 -3.199 0.894 1.00 0.00 O HETATM 53 C37 UNL 1 2.485 -2.797 -0.120 1.00 0.00 C HETATM 54 O17 UNL 1 1.136 -3.084 0.307 1.00 0.00 O HETATM 55 C38 UNL 1 0.322 -2.103 -0.191 1.00 0.00 C HETATM 56 C39 UNL 1 -1.094 -2.539 -0.001 1.00 0.00 C HETATM 57 O18 UNL 1 -1.397 -3.727 -0.667 1.00 0.00 O HETATM 58 C40 UNL 1 0.646 -1.814 -1.682 1.00 0.00 C HETATM 59 O19 UNL 1 1.232 -0.600 -1.870 1.00 0.00 O HETATM 60 C41 UNL 1 0.594 0.551 -1.823 1.00 0.00 C HETATM 61 O20 UNL 1 -0.065 0.783 -3.138 1.00 0.00 O HETATM 62 C42 UNL 1 -1.039 1.778 -2.823 1.00 0.00 C HETATM 63 C43 UNL 1 -1.826 2.063 -4.053 1.00 0.00 C HETATM 64 O21 UNL 1 -2.486 0.908 -4.526 1.00 0.00 O HETATM 65 C44 UNL 1 -0.301 3.047 -2.378 1.00 0.00 C HETATM 66 O22 UNL 1 -0.778 4.165 -2.967 1.00 0.00 O HETATM 67 C45 UNL 1 1.200 2.808 -2.698 1.00 0.00 C HETATM 68 O23 UNL 1 1.360 2.356 -3.901 1.00 0.00 O HETATM 69 C46 UNL 1 2.197 2.531 -4.896 1.00 0.00 C HETATM 70 C47 UNL 1 2.267 4.005 -5.276 1.00 0.00 C HETATM 71 O24 UNL 1 2.956 4.350 -6.248 1.00 0.00 O HETATM 72 O25 UNL 1 1.578 4.920 -4.546 1.00 0.00 O HETATM 73 C48 UNL 1 1.714 1.821 -6.174 1.00 0.00 C HETATM 74 C49 UNL 1 2.322 0.432 -6.247 1.00 0.00 C HETATM 75 O26 UNL 1 2.048 -0.354 -5.161 1.00 0.00 O HETATM 76 C50 UNL 1 3.835 0.581 -6.413 1.00 0.00 C HETATM 77 N1 UNL 1 4.120 0.725 -7.825 1.00 0.00 N HETATM 78 C51 UNL 1 3.990 -0.270 -8.617 1.00 0.00 C HETATM 79 C52 UNL 1 4.288 -0.098 -10.058 1.00 0.00 C HETATM 80 O27 UNL 1 3.577 -1.489 -8.138 1.00 0.00 O HETATM 81 C53 UNL 1 4.317 1.776 -5.609 1.00 0.00 C HETATM 82 C54 UNL 1 5.699 1.466 -5.033 1.00 0.00 C HETATM 83 O28 UNL 1 5.632 0.448 -4.083 1.00 0.00 O HETATM 84 C55 UNL 1 6.390 2.649 -4.438 1.00 0.00 C HETATM 85 O29 UNL 1 7.673 2.200 -4.057 1.00 0.00 O HETATM 86 C56 UNL 1 5.745 3.139 -3.161 1.00 0.00 C HETATM 87 O30 UNL 1 5.599 2.145 -2.205 1.00 0.00 O HETATM 88 O31 UNL 1 3.495 2.149 -4.600 1.00 0.00 O HETATM 89 C57 UNL 1 1.505 1.700 -1.597 1.00 0.00 C HETATM 90 O32 UNL 1 1.309 2.382 -0.401 1.00 0.00 O HETATM 91 C58 UNL 1 1.452 -2.873 -2.282 1.00 0.00 C HETATM 92 O33 UNL 1 0.761 -4.106 -2.393 1.00 0.00 O HETATM 93 C59 UNL 1 2.720 -3.232 -1.473 1.00 0.00 C HETATM 94 N2 UNL 1 3.814 -2.474 -2.037 1.00 0.00 N HETATM 95 C60 UNL 1 4.977 -3.050 -2.121 1.00 0.00 C HETATM 96 C61 UNL 1 5.264 -4.427 -1.684 1.00 0.00 C HETATM 97 O34 UNL 1 6.008 -2.311 -2.654 1.00 0.00 O HETATM 98 C62 UNL 1 4.958 -1.862 2.037 1.00 0.00 C HETATM 99 O35 UNL 1 5.407 -1.070 0.991 1.00 0.00 O HETATM 100 C63 UNL 1 5.815 0.768 5.845 1.00 0.00 C HETATM 101 O36 UNL 1 5.524 -0.438 6.424 1.00 0.00 O HETATM 102 C64 UNL 1 4.937 1.904 6.348 1.00 0.00 C HETATM 103 N3 UNL 1 5.468 2.474 7.565 1.00 0.00 N HETATM 104 C65 UNL 1 4.680 3.004 8.436 1.00 0.00 C HETATM 105 C66 UNL 1 5.117 3.606 9.699 1.00 0.00 C HETATM 106 O37 UNL 1 3.304 3.001 8.144 1.00 0.00 O HETATM 107 C67 UNL 1 1.363 3.498 5.151 1.00 0.00 C HETATM 108 O38 UNL 1 0.708 4.282 6.114 1.00 0.00 O HETATM 109 C68 UNL 1 -1.690 2.147 1.979 1.00 0.00 C HETATM 110 O39 UNL 1 -2.993 2.420 1.565 1.00 0.00 O HETATM 111 C69 UNL 1 -1.541 0.640 2.153 1.00 0.00 C HETATM 112 O40 UNL 1 -0.617 0.399 3.140 1.00 0.00 O HETATM 113 N4 UNL 1 -5.742 -2.927 1.802 1.00 0.00 N HETATM 114 C70 UNL 1 -6.027 -3.735 2.758 1.00 0.00 C HETATM 115 C71 UNL 1 -6.020 -3.267 4.172 1.00 0.00 C HETATM 116 O41 UNL 1 -6.336 -5.041 2.470 1.00 0.00 O HETATM 117 H1 UNL 1 -4.197 -4.926 -6.458 1.00 0.00 H HETATM 118 H2 UNL 1 -5.421 -5.461 -5.210 1.00 0.00 H HETATM 119 H3 UNL 1 -4.910 -3.718 -5.360 1.00 0.00 H HETATM 120 H4 UNL 1 -2.554 -5.328 -4.997 1.00 0.00 H HETATM 121 H5 UNL 1 -3.205 -4.008 -3.935 1.00 0.00 H HETATM 122 H6 UNL 1 -2.767 -6.270 -2.883 1.00 0.00 H HETATM 123 H7 UNL 1 -4.025 -7.015 -3.839 1.00 0.00 H HETATM 124 H8 UNL 1 -4.537 -6.684 -1.515 1.00 0.00 H HETATM 125 H9 UNL 1 -4.313 -4.911 -1.609 1.00 0.00 H HETATM 126 H10 UNL 1 -6.650 -6.469 -2.842 1.00 0.00 H HETATM 127 H11 UNL 1 -6.535 -5.711 -1.203 1.00 0.00 H HETATM 128 H12 UNL 1 -6.512 -3.457 -2.154 1.00 0.00 H HETATM 129 H13 UNL 1 -6.609 -4.084 -3.829 1.00 0.00 H HETATM 130 H14 UNL 1 -8.703 -5.319 -3.109 1.00 0.00 H HETATM 131 H15 UNL 1 -8.524 -4.544 -1.531 1.00 0.00 H HETATM 132 H16 UNL 1 -10.115 -3.281 -2.902 1.00 0.00 H HETATM 133 H17 UNL 1 -8.908 -3.074 -4.231 1.00 0.00 H HETATM 134 H18 UNL 1 -7.495 -1.832 -2.745 1.00 0.00 H HETATM 135 H19 UNL 1 -8.651 -2.013 -1.336 1.00 0.00 H HETATM 136 H20 UNL 1 -10.399 -0.975 -2.792 1.00 0.00 H HETATM 137 H21 UNL 1 -9.144 -0.781 -4.115 1.00 0.00 H HETATM 138 H22 UNL 1 -9.807 1.343 -2.865 1.00 0.00 H HETATM 139 H23 UNL 1 -9.255 0.591 -1.377 1.00 0.00 H HETATM 140 H24 UNL 1 -7.503 1.362 -3.761 1.00 0.00 H HETATM 141 H25 UNL 1 -7.797 2.277 -2.249 1.00 0.00 H HETATM 142 H26 UNL 1 -6.099 -0.216 -2.583 1.00 0.00 H HETATM 143 H27 UNL 1 -5.680 1.429 -2.213 1.00 0.00 H HETATM 144 H28 UNL 1 -6.661 1.416 0.011 1.00 0.00 H HETATM 145 H29 UNL 1 -6.435 -1.568 -0.458 1.00 0.00 H HETATM 146 H30 UNL 1 -6.387 0.389 1.941 1.00 0.00 H HETATM 147 H31 UNL 1 -8.382 -1.496 1.538 1.00 0.00 H HETATM 148 H32 UNL 1 -5.191 -1.377 3.166 1.00 0.00 H HETATM 149 H33 UNL 1 -3.493 -2.106 1.483 1.00 0.00 H HETATM 150 H34 UNL 1 -4.556 -1.314 0.211 1.00 0.00 H HETATM 151 H35 UNL 1 -2.913 -0.757 3.177 1.00 0.00 H HETATM 152 H36 UNL 1 -2.044 1.019 4.822 1.00 0.00 H HETATM 153 H37 UNL 1 -2.719 3.218 5.857 1.00 0.00 H HETATM 154 H38 UNL 1 -4.022 3.282 4.607 1.00 0.00 H HETATM 155 H39 UNL 1 -5.157 1.926 5.719 1.00 0.00 H HETATM 156 H40 UNL 1 -1.867 3.720 3.457 1.00 0.00 H HETATM 157 H41 UNL 1 -0.132 4.408 3.876 1.00 0.00 H HETATM 158 H42 UNL 1 0.864 5.583 3.155 1.00 0.00 H HETATM 159 H43 UNL 1 2.980 4.897 0.995 1.00 0.00 H HETATM 160 H44 UNL 1 2.370 6.570 1.547 1.00 0.00 H HETATM 161 H45 UNL 1 0.244 5.169 1.061 1.00 0.00 H HETATM 162 H46 UNL 1 2.761 6.107 4.286 1.00 0.00 H HETATM 163 H47 UNL 1 4.089 4.253 2.539 1.00 0.00 H HETATM 164 H48 UNL 1 3.163 4.530 5.818 1.00 0.00 H HETATM 165 H49 UNL 1 4.747 3.947 5.920 1.00 0.00 H HETATM 166 H50 UNL 1 7.393 1.884 3.886 1.00 0.00 H HETATM 167 H51 UNL 1 6.508 1.247 1.771 1.00 0.00 H HETATM 168 H52 UNL 1 4.957 2.103 2.031 1.00 0.00 H HETATM 169 H53 UNL 1 6.675 3.167 0.822 1.00 0.00 H HETATM 170 H54 UNL 1 4.467 0.888 4.227 1.00 0.00 H HETATM 171 H55 UNL 1 4.022 -0.663 3.563 1.00 0.00 H HETATM 172 H56 UNL 1 3.157 -2.981 5.167 1.00 0.00 H HETATM 173 H57 UNL 1 3.201 -5.078 3.981 1.00 0.00 H HETATM 174 H58 UNL 1 4.731 -4.698 3.175 1.00 0.00 H HETATM 175 H59 UNL 1 5.761 -4.889 5.101 1.00 0.00 H HETATM 176 H60 UNL 1 2.233 -1.655 3.389 1.00 0.00 H HETATM 177 H61 UNL 1 2.314 -4.311 2.388 1.00 0.00 H HETATM 178 H62 UNL 1 2.994 -1.219 1.392 1.00 0.00 H HETATM 179 H63 UNL 1 2.434 -1.657 -0.059 1.00 0.00 H HETATM 180 H64 UNL 1 0.488 -1.174 0.331 1.00 0.00 H HETATM 181 H65 UNL 1 -1.775 -1.759 -0.408 1.00 0.00 H HETATM 182 H66 UNL 1 -1.255 -2.660 1.104 1.00 0.00 H HETATM 183 H67 UNL 1 -1.042 -4.458 -0.069 1.00 0.00 H HETATM 184 H68 UNL 1 -0.384 -1.719 -2.046 1.00 0.00 H HETATM 185 H69 UNL 1 -0.339 0.597 -1.218 1.00 0.00 H HETATM 186 H70 UNL 1 -1.699 1.467 -2.010 1.00 0.00 H HETATM 187 H71 UNL 1 -2.662 2.789 -3.858 1.00 0.00 H HETATM 188 H72 UNL 1 -1.253 2.475 -4.884 1.00 0.00 H HETATM 189 H73 UNL 1 -3.283 0.695 -3.974 1.00 0.00 H HETATM 190 H74 UNL 1 -0.359 3.135 -1.279 1.00 0.00 H HETATM 191 H75 UNL 1 -0.621 4.999 -2.483 1.00 0.00 H HETATM 192 H76 UNL 1 1.789 3.634 -2.334 1.00 0.00 H HETATM 193 H77 UNL 1 2.015 5.453 -3.832 1.00 0.00 H HETATM 194 H78 UNL 1 2.036 2.416 -7.042 1.00 0.00 H HETATM 195 H79 UNL 1 0.628 1.738 -6.169 1.00 0.00 H HETATM 196 H80 UNL 1 1.945 -0.061 -7.162 1.00 0.00 H HETATM 197 H81 UNL 1 1.320 -0.992 -5.246 1.00 0.00 H HETATM 198 H82 UNL 1 4.306 -0.334 -6.047 1.00 0.00 H HETATM 199 H83 UNL 1 5.234 -0.668 -10.250 1.00 0.00 H HETATM 200 H84 UNL 1 4.434 0.957 -10.341 1.00 0.00 H HETATM 201 H85 UNL 1 3.505 -0.548 -10.697 1.00 0.00 H HETATM 202 H86 UNL 1 3.344 -2.293 -8.715 1.00 0.00 H HETATM 203 H87 UNL 1 4.455 2.650 -6.313 1.00 0.00 H HETATM 204 H88 UNL 1 6.315 1.034 -5.876 1.00 0.00 H HETATM 205 H89 UNL 1 5.514 -0.436 -4.485 1.00 0.00 H HETATM 206 H90 UNL 1 6.465 3.488 -5.136 1.00 0.00 H HETATM 207 H91 UNL 1 7.576 1.295 -3.638 1.00 0.00 H HETATM 208 H92 UNL 1 6.413 3.942 -2.755 1.00 0.00 H HETATM 209 H93 UNL 1 4.785 3.613 -3.349 1.00 0.00 H HETATM 210 H94 UNL 1 6.483 1.797 -1.914 1.00 0.00 H HETATM 211 H95 UNL 1 2.576 1.486 -1.701 1.00 0.00 H HETATM 212 H96 UNL 1 2.027 2.238 0.270 1.00 0.00 H HETATM 213 H97 UNL 1 1.804 -2.637 -3.299 1.00 0.00 H HETATM 214 H98 UNL 1 1.389 -4.688 -2.937 1.00 0.00 H HETATM 215 H99 UNL 1 2.964 -4.304 -1.617 1.00 0.00 H HETATM 216 HA0 UNL 1 6.365 -4.586 -1.545 1.00 0.00 H HETATM 217 HA1 UNL 1 4.951 -5.186 -2.465 1.00 0.00 H HETATM 218 HA2 UNL 1 4.780 -4.749 -0.762 1.00 0.00 H HETATM 219 HA3 UNL 1 6.934 -2.667 -2.768 1.00 0.00 H HETATM 220 HA4 UNL 1 5.520 -2.820 1.991 1.00 0.00 H HETATM 221 HA5 UNL 1 4.720 -0.666 0.436 1.00 0.00 H HETATM 222 HA6 UNL 1 6.862 1.039 6.050 1.00 0.00 H HETATM 223 HA7 UNL 1 4.543 -0.562 6.558 1.00 0.00 H HETATM 224 HA8 UNL 1 3.927 1.478 6.520 1.00 0.00 H HETATM 225 HA9 UNL 1 4.289 3.534 10.470 1.00 0.00 H HETATM 226 HB0 UNL 1 5.991 3.068 10.122 1.00 0.00 H HETATM 227 HB1 UNL 1 5.389 4.679 9.642 1.00 0.00 H HETATM 228 HB2 UNL 1 2.612 3.158 8.866 1.00 0.00 H HETATM 229 HB3 UNL 1 1.378 2.462 5.565 1.00 0.00 H HETATM 230 HB4 UNL 1 1.303 4.390 6.897 1.00 0.00 H HETATM 231 HB5 UNL 1 -0.952 2.611 1.345 1.00 0.00 H HETATM 232 HB6 UNL 1 -3.033 3.319 1.137 1.00 0.00 H HETATM 233 HB7 UNL 1 -1.292 0.136 1.210 1.00 0.00 H HETATM 234 HB8 UNL 1 -0.222 -0.510 3.141 1.00 0.00 H HETATM 235 HB9 UNL 1 -6.281 -4.122 4.865 1.00 0.00 H HETATM 236 HC0 UNL 1 -5.004 -2.926 4.503 1.00 0.00 H HETATM 237 HC1 UNL 1 -6.725 -2.437 4.324 1.00 0.00 H HETATM 238 HC2 UNL 1 -6.302 -5.431 1.539 1.00 0.00 H CONECT 1 2 117 118 119 CONECT 2 3 120 121 CONECT 3 4 122 123 CONECT 4 5 124 125 CONECT 5 6 126 127 CONECT 6 7 128 129 CONECT 7 8 130 131 CONECT 8 9 132 133 CONECT 9 10 134 135 CONECT 10 11 136 137 CONECT 11 12 138 139 CONECT 12 13 140 141 CONECT 13 14 142 143 CONECT 14 15 15 144 CONECT 15 16 145 CONECT 16 17 18 146 CONECT 17 147 CONECT 18 19 113 148 CONECT 19 20 149 150 CONECT 20 21 CONECT 21 22 111 151 CONECT 22 23 CONECT 23 24 26 152 CONECT 24 25 153 154 CONECT 25 155 CONECT 26 27 109 156 CONECT 27 28 CONECT 28 29 107 157 CONECT 29 30 CONECT 30 31 33 158 CONECT 31 32 159 160 CONECT 32 161 CONECT 33 34 35 162 CONECT 34 163 CONECT 35 36 107 164 CONECT 36 37 CONECT 37 38 102 165 CONECT 38 39 CONECT 39 40 42 166 CONECT 40 41 167 168 CONECT 41 169 CONECT 42 43 100 170 CONECT 43 44 CONECT 44 45 98 171 CONECT 45 46 CONECT 46 47 49 172 CONECT 47 48 173 174 CONECT 48 175 CONECT 49 50 51 176 CONECT 50 177 CONECT 51 52 98 178 CONECT 52 53 CONECT 53 54 93 179 CONECT 54 55 CONECT 55 56 58 180 CONECT 56 57 181 182 CONECT 57 183 CONECT 58 59 91 184 CONECT 59 60 CONECT 60 61 89 185 CONECT 61 62 CONECT 62 63 65 186 CONECT 63 64 187 188 CONECT 64 189 CONECT 65 66 67 190 CONECT 66 191 CONECT 67 68 89 192 CONECT 68 69 CONECT 69 70 73 88 CONECT 70 71 71 72 CONECT 72 193 CONECT 73 74 194 195 CONECT 74 75 76 196 CONECT 75 197 CONECT 76 77 81 198 CONECT 77 78 78 CONECT 78 79 80 CONECT 79 199 200 201 CONECT 80 202 CONECT 81 82 88 203 CONECT 82 83 84 204 CONECT 83 205 CONECT 84 85 86 206 CONECT 85 207 CONECT 86 87 208 209 CONECT 87 210 CONECT 89 90 211 CONECT 90 212 CONECT 91 92 93 213 CONECT 92 214 CONECT 93 94 215 CONECT 94 95 95 CONECT 95 96 97 CONECT 96 216 217 218 CONECT 97 219 CONECT 98 99 220 CONECT 99 221 CONECT 100 101 102 222 CONECT 101 223 CONECT 102 103 224 CONECT 103 104 104 CONECT 104 105 106 CONECT 105 225 226 227 CONECT 106 228 CONECT 107 108 229 CONECT 108 230 CONECT 109 110 111 231 CONECT 110 232 CONECT 111 112 233 CONECT 112 234 CONECT 113 114 114 CONECT 114 115 116 CONECT 115 235 236 237 CONECT 116 238 END SMILES for HMDB0062450 (VI3NeuAc-nLc6Cer)[H]C(CCCCCCCCCCCCC)=C([H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@@]([H])(O[C@]6([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]7(C[C@]([H])(O)[C@@]([H])(N=C(C)O)[C@@]([H])(O7)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)[C@@]6([H])O)[C@]([H])(O)[C@@]5([H])N=C(C)O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])N=C(C)O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)N=C(C)O INCHI for HMDB0062450 (VI3NeuAc-nLc6Cer)InChI=1S/C71H122N4O41/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(87)33(72-29(2)83)28-103-66-53(97)52(96)59(42(27-82)109-66)112-68-55(99)62(48(92)38(23-78)105-68)114-64-44(74-31(4)85)50(94)57(40(25-80)107-64)110-67-54(98)61(47(91)37(22-77)104-67)113-65-45(75-32(5)86)51(95)58(41(26-81)108-65)111-69-56(100)63(49(93)39(24-79)106-69)116-71(70(101)102)20-35(88)43(73-30(3)84)60(115-71)46(90)36(89)21-76/h18-19,33-69,76-82,87-100H,6-17,20-28H2,1-5H3,(H,72,83)(H,73,84)(H,74,85)(H,75,86)(H,101,102)/t33-,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-,71-/m0/s1 3D Structure for HMDB0062450 (VI3NeuAc-nLc6Cer) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C71H122N4O41 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1687.744 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1686.758449364 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,5R,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyethylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-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,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyethylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C(CCCCCCCCCCCCC)=C([H])[C@@]([H])(O)[C@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@@]([H])(O[C@]6([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@@]7(C[C@]([H])(O)[C@@]([H])(N=C(C)O)[C@@]([H])(O7)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)[C@@]6([H])O)[C@]([H])(O)[C@@]5([H])N=C(C)O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])N=C(C)O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)N=C(C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C71H122N4O41/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(87)33(72-29(2)83)28-103-66-53(97)52(96)59(42(27-82)109-66)112-68-55(99)62(48(92)38(23-78)105-68)114-64-44(74-31(4)85)50(94)57(40(25-80)107-64)110-67-54(98)61(47(91)37(22-77)104-67)113-65-45(75-32(5)86)51(95)58(41(26-81)108-65)111-69-56(100)63(49(93)39(24-79)106-69)116-71(70(101)102)20-35(88)43(73-30(3)84)60(115-71)46(90)36(89)21-76/h18-19,33-69,76-82,87-100H,6-17,20-28H2,1-5H3,(H,72,83)(H,73,84)(H,74,85)(H,75,86)(H,101,102)/t33-,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-,71-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DKFPAZPUUSLXBX-RBRDEBIYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.G. S-,C-, or N-type) has been reported. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Sphingolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycosphingolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Glycosphingolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Source
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| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Retention TimesUnderivatized
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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