Showing metabocard for Systemin (HMDB0030278)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 17:35:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:52:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0030278 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Systemin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Systemin belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Systemin has been detected, but not quantified in, garden tomatoes (Solanum lycopersicum). This could make systemin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Systemin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0030278 (Systemin)
Mrv0541 02241220452D
140143 0 0 1 0 999 V2000
7.3417 -10.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0030278 (Systemin)HMDB0030278
RDKit 3D
Systemin
284287 0 0 0 0 0 0 0 0999 V2000
-2.4553 1.8231 6.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0030278 (Systemin)
Mrv0541 02241220452D
140143 0 0 1 0 999 V2000
7.3417 -10.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6272 -10.5845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6272 -9.7595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9128 -9.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9128 -8.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1983 -9.7595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4838 -9.3470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4838 -8.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7694 -8.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0549 -8.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7694 -7.2845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7694 -9.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7694 -10.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0549 -9.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3404 -9.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6260 -9.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3404 -10.5845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0079 -11.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.8884 -10.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7168 -10.0075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2689 -9.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8564 -8.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6776 -5.9594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3921 -6.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1066 -5.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8210 -6.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5355 -5.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2500 -6.3719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6776 -5.1344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3921 -4.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1066 -5.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3921 -3.8969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6776 -3.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0368 -3.8969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1066 -3.4844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1066 -2.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8210 -2.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3921 -2.2469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6384 -2.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0864 -1.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4989 -1.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3059 -1.4264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 -0.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7036 -1.1293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7474 -0.0674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9938 0.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0800 1.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8870 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2995 0.5457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1199 0.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6049 1.1269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4254 1.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7609 0.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5814 0.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9169 -0.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7374 -0.6392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2693 1.8805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4488 1.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6642 1.7118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1133 2.7204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5982 3.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4187 3.3016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2928 2.8067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 3.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 4.2278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1368 3.6466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3482 2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5042 3.8191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.3417 -9.3470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0562 -9.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0562 -10.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7707 -9.3470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7707 -8.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4851 -8.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4851 -7.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7707 -6.8720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1996 -6.8720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4851 -9.7595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1996 -9.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1996 -8.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9141 -9.7595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9141 -10.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1996 -10.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1996 -11.8220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.4851 -12.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6285 -9.3470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3430 -9.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3430 -10.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0575 -9.3470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7720 -9.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4864 -9.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2009 -9.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9154 -9.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6298 -9.7595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0575 -8.5220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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126127 1 0 0 0 0
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128129 1 0 0 0 0
125130 1 1 0 0 0
130131 1 0 0 0 0
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131133 1 0 0 0 0
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134135 1 0 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
133139 1 1 0 0 0
2140 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0030278
> <DATABASE_NAME>
hmdb
> <SMILES>
CSCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C85H144N26O28S/c1-43(2)65(106-67(121)44(3)89)77(131)100-49(25-27-61(91)115)71(125)104-55(41-112)75(129)101-52(19-8-11-32-88)79(133)109-35-14-22-58(109)81(135)108-34-13-21-57(108)76(130)105-56(42-113)74(128)98-47(18-7-10-31-87)69(123)97-48(20-12-33-95-85(93)94)70(124)102-53(39-63(117)118)80(134)110-36-15-23-59(110)82(136)111-37-16-24-60(111)84(138)139-83(137)54(40-64(119)120)103-78(132)66(45(4)114)107-73(127)50(26-28-62(92)116)99-72(126)51(29-38-140-5)96-68(122)46(90)17-6-9-30-86/h43-60,65-66,112-114H,6-42,86-90H2,1-5H3,(H2,91,115)(H2,92,116)(H,96,122)(H,97,123)(H,98,128)(H,99,126)(H,100,131)(H,101,129)(H,102,124)(H,103,132)(H,104,125)(H,105,130)(H,106,121)(H,107,127)(H,117,118)(H,119,120)(H4,93,94,95)/t44-,45+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,65-,66-/m0/s1
> <INCHI_KEY>
HOWHQWFXSLOJEF-MGZLOUMQSA-N
> <FORMULA>
C85H144N26O28S
> <MOLECULAR_WEIGHT>
2010.275
> <EXACT_MASS>
2009.036408844
> <JCHEM_ACCEPTOR_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
205.45629477956106
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S)-4-[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]hexanamido]-5-[(diaminomethylidene)amino]pentanamido]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyloxy]-3-[(2S,3R)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-4-(methylsulfanyl)butanamido]butanamido]-3-hydroxybutanamido]-4-oxobutanoic acid
> <ALOGPS_LOGP>
-2.07
> <JCHEM_LOGP>
-19.176190389921807
> <ALOGPS_LOGS>
-4.08
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
4
> <JCHEM_PKA>
3.804222462540265
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.183039093028866
> <JCHEM_PKA_STRONGEST_BASIC>
11.067087906301687
> <JCHEM_POLAR_SURFACE_AREA>
889.78
> <JCHEM_REFRACTIVITY>
492.8038000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
65
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.68e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S)-4-[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]hexanamido]-5-[(diaminomethylidene)amino]pentanamido]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyloxy]-3-[(2S,3R)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-4-(methylsulfanyl)butanamido]butanamido]-3-hydroxybutanamido]-4-oxobutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0030278 (Systemin)HMDB0030278
RDKit 3D
Systemin
284287 0 0 0 0 0 0 0 0999 V2000
-2.4553 1.8231 6.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1678 2.7345 5.4455 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7416 2.0799 3.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9095 2.3242 2.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8238 2.0213 1.4742 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5712 0.7085 1.0260 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7011 -0.5685 1.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0990 -0.8043 2.6889 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3441 -1.7823 0.6959 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5551 -1.2695 -0.6933 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0760 -2.1562 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7721 -2.5618 1.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4399 -3.8075 2.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9285 -3.9868 3.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0205 -5.3020 3.8592 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7956 2.9214 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3488 2.5942 -0.3056 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3053 4.0936 1.4232 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7938 4.8083 0.6811 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8058 6.2075 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5222 6.9029 0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4088 8.2809 1.4976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4851 9.2077 1.4809 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6733 8.7151 2.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9697 4.0268 1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7443 2.7537 1.2142 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2518 4.4397 1.4072 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1968 3.3325 1.8444 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8814 3.2231 3.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9436 4.3414 3.8985 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5639 1.9827 3.8882 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2031 1.7637 5.2491 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4598 2.9771 5.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0652 2.7569 7.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1129 3.3799 7.7733 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7780 1.8371 8.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3370 0.6066 5.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2159 -0.1155 4.3900 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6218 0.1662 6.5237 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8329 -0.9605 6.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8059 -1.5892 5.3657 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0051 -1.5611 7.5439 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0277 -2.0905 8.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5561 -3.2801 7.8532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4394 -3.7385 6.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6651 -2.7475 7.1458 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9851 -3.0953 6.8982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2836 -4.2784 6.4656 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1904 -2.2441 7.0725 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7984 -2.5667 8.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6559 -3.7823 8.1814 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8209 -3.8205 6.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2719 -2.5978 6.1641 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6256 -1.8840 5.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1102 -0.7025 4.8610 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5182 -2.2786 3.9093 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8998 -3.5114 3.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7697 -3.9207 2.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5807 -3.5493 0.8909 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8541 -4.7537 2.3023 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6261 -1.1956 2.9697 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6281 -0.8920 2.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
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140284 1 0
M END
PDB for HMDB0030278 (Systemin)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 13.705 -20.528 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 12.371 -19.758 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 12.371 -18.218 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 11.037 -17.448 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 11.037 -15.908 0.000 0.00 0.00 O+0 HETATM 6 N UNK 0 9.703 -18.218 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 8.370 -17.448 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 8.370 -15.908 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 7.036 -15.138 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 5.702 -15.908 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 7.036 -13.598 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 7.036 -18.218 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 7.036 -19.758 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 5.702 -17.448 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 4.369 -18.218 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 3.035 -17.448 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 4.369 -19.758 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.615 -20.663 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 5.139 -22.127 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 3.599 -22.127 0.000 0.00 0.00 C+0 HETATM 21 N UNK 0 3.123 -20.663 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 1.658 -20.187 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 0.514 -21.217 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 1.338 -18.681 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 2.369 -17.536 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 1.599 -16.202 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 0.092 -16.523 0.000 0.00 0.00 C+0 HETATM 28 N UNK 0 -0.069 -18.054 0.000 0.00 0.00 N+0 HETATM 29 C UNK 0 -1.402 -18.824 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.402 -20.364 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.736 -18.054 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.070 -18.824 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.070 -20.364 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.736 -21.134 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 -5.403 -21.134 0.000 0.00 0.00 O+0 HETATM 36 N UNK 0 -2.736 -16.514 0.000 0.00 0.00 N+0 HETATM 37 C UNK 0 -1.402 -15.744 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 0.129 -15.583 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.402 -14.204 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.736 -13.434 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.736 -11.894 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.070 -11.124 0.000 0.00 0.00 C+0 HETATM 43 N UNK 0 -5.403 -11.894 0.000 0.00 0.00 N+0 HETATM 44 C UNK 0 -5.403 -13.434 0.000 0.00 0.00 C+0 HETATM 45 N UNK 0 -6.737 -14.204 0.000 0.00 0.00 N+0 HETATM 46 N UNK 0 -4.070 -14.204 0.000 0.00 0.00 N+0 HETATM 47 N UNK 0 -0.069 -13.434 0.000 0.00 0.00 N+0 HETATM 48 C UNK 0 -0.069 -11.894 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -1.402 -11.124 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 1.265 -11.124 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 2.599 -11.894 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 3.932 -11.124 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 5.266 -11.894 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 6.600 -11.124 0.000 0.00 0.00 C+0 HETATM 55 N UNK 0 7.933 -11.894 0.000 0.00 0.00 N+0 HETATM 56 N UNK 0 1.265 -9.584 0.000 0.00 0.00 N+0 HETATM 57 C UNK 0 2.599 -8.814 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 3.932 -9.584 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 2.599 -7.274 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 1.265 -6.504 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -0.069 -7.274 0.000 0.00 0.00 O+0 HETATM 62 N UNK 0 3.932 -6.504 0.000 0.00 0.00 N+0 HETATM 63 C UNK 0 3.932 -4.964 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 5.266 -4.194 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 2.599 -4.194 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 1.192 -4.821 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 0.161 -3.676 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 0.931 -2.342 0.000 0.00 0.00 C+0 HETATM 69 N UNK 0 2.438 -2.663 0.000 0.00 0.00 N+0 HETATM 70 C UNK 0 3.582 -1.632 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 5.047 -2.108 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 3.262 -0.126 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 1.855 0.500 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 2.016 2.032 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 3.522 2.352 0.000 0.00 0.00 C+0 HETATM 76 N UNK 0 4.292 1.019 0.000 0.00 0.00 N+0 HETATM 77 C UNK 0 5.824 0.858 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 6.450 -0.549 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 6.729 2.104 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 8.261 1.942 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 8.887 0.536 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 10.419 0.375 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 11.045 -1.032 0.000 0.00 0.00 C+0 HETATM 84 N UNK 0 12.576 -1.193 0.000 0.00 0.00 N+0 HETATM 85 N UNK 0 6.103 3.510 0.000 0.00 0.00 N+0 HETATM 86 C UNK 0 4.571 3.671 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 3.107 3.195 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 3.945 5.078 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 4.850 6.324 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 6.382 6.163 0.000 0.00 0.00 O+0 HETATM 91 N UNK 0 2.413 5.239 0.000 0.00 0.00 N+0 HETATM 92 C UNK 0 1.787 6.646 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 2.692 7.892 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 0.255 6.807 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -0.650 5.561 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -2.181 5.722 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -3.087 4.476 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 -4.618 4.637 0.000 0.00 0.00 O+0 HETATM 99 N UNK 0 -2.460 3.069 0.000 0.00 0.00 N+0 HETATM 100 N UNK 0 -0.371 8.214 0.000 0.00 0.00 N+0 HETATM 101 C UNK 0 -1.903 8.375 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 -2.808 7.129 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 -2.529 9.782 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 -1.624 11.028 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 -2.250 12.434 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 -0.092 10.867 0.000 0.00 0.00 C+0 HETATM 107 N UNK 0 -4.061 9.943 0.000 0.00 0.00 N+0 HETATM 108 C UNK 0 -4.687 11.350 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 -3.782 12.595 0.000 0.00 0.00 O+0 HETATM 110 C UNK 0 -6.219 11.510 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 -6.845 12.917 0.000 0.00 0.00 C+0 HETATM 112 N UNK 0 -7.124 10.265 0.000 0.00 0.00 N+0 HETATM 113 N UNK 0 13.705 -17.448 0.000 0.00 0.00 N+0 HETATM 114 C UNK 0 15.038 -18.218 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 15.038 -19.758 0.000 0.00 0.00 O+0 HETATM 116 C UNK 0 16.372 -17.448 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 16.372 -15.908 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 17.706 -15.138 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 17.706 -13.598 0.000 0.00 0.00 C+0 HETATM 120 O UNK 0 16.372 -12.828 0.000 0.00 0.00 O+0 HETATM 121 N UNK 0 19.039 -12.828 0.000 0.00 0.00 N+0 HETATM 122 N UNK 0 17.706 -18.218 0.000 0.00 0.00 N+0 HETATM 123 C UNK 0 19.039 -17.448 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 19.039 -15.908 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 20.373 -18.218 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 20.373 -19.758 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 19.039 -20.528 0.000 0.00 0.00 C+0 HETATM 128 S UNK 0 19.039 -22.068 0.000 0.00 0.00 S+0 HETATM 129 C UNK 0 17.706 -22.838 0.000 0.00 0.00 C+0 HETATM 130 N UNK 0 21.707 -17.448 0.000 0.00 0.00 N+0 HETATM 131 C UNK 0 23.040 -18.218 0.000 0.00 0.00 C+0 HETATM 132 O UNK 0 23.040 -19.758 0.000 0.00 0.00 O+0 HETATM 133 C UNK 0 24.374 -17.448 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 25.708 -18.218 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 27.041 -17.448 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 28.375 -18.218 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 29.709 -17.448 0.000 0.00 0.00 C+0 HETATM 138 N UNK 0 31.042 -18.218 0.000 0.00 0.00 N+0 HETATM 139 N UNK 0 24.374 -15.908 0.000 0.00 0.00 N+0 HETATM 140 O UNK 0 11.037 -20.528 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 140 CONECT 3 2 4 113 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 CONECT 7 6 8 12 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 CONECT 12 7 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 21 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 17 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 28 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 24 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 36 CONECT 32 31 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 CONECT 36 31 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 47 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 CONECT 47 39 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 56 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 CONECT 56 50 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 62 CONECT 60 59 61 CONECT 61 60 CONECT 62 59 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 69 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 65 70 CONECT 70 69 71 72 CONECT 71 70 CONECT 72 70 73 76 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 72 77 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 85 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 CONECT 85 79 86 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 91 CONECT 89 88 90 CONECT 90 89 CONECT 91 88 92 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 95 100 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 CONECT 100 94 101 CONECT 101 100 102 103 CONECT 102 101 CONECT 103 101 104 107 CONECT 104 103 105 106 CONECT 105 104 CONECT 106 104 CONECT 107 103 108 CONECT 108 107 109 110 CONECT 109 108 CONECT 110 108 111 112 CONECT 111 110 CONECT 112 110 CONECT 113 3 114 CONECT 114 113 115 116 CONECT 115 114 CONECT 116 114 117 122 CONECT 117 116 118 CONECT 118 117 119 CONECT 119 118 120 121 CONECT 120 119 CONECT 121 119 CONECT 122 116 123 CONECT 123 122 124 125 CONECT 124 123 CONECT 125 123 126 130 CONECT 126 125 127 CONECT 127 126 128 CONECT 128 127 129 CONECT 129 128 CONECT 130 125 131 CONECT 131 130 132 133 CONECT 132 131 CONECT 133 131 134 139 CONECT 134 133 135 CONECT 135 134 136 CONECT 136 135 137 CONECT 137 136 138 CONECT 138 137 CONECT 139 133 CONECT 140 2 MASTER 0 0 0 0 0 0 0 0 140 0 286 0 END 3D PDB for HMDB0030278 (Systemin)COMPND HMDB0030278 HETATM 1 C1 UNL 1 -2.455 1.823 6.277 1.00 0.00 C HETATM 2 S1 UNL 1 -1.168 2.735 5.446 1.00 0.00 S HETATM 3 C2 UNL 1 -0.742 2.080 3.792 1.00 0.00 C HETATM 4 C3 UNL 1 -1.909 2.324 2.925 1.00 0.00 C HETATM 5 C4 UNL 1 -1.824 2.021 1.474 1.00 0.00 C HETATM 6 N1 UNL 1 -1.571 0.709 1.026 1.00 0.00 N HETATM 7 C5 UNL 1 -1.701 -0.569 1.543 1.00 0.00 C HETATM 8 O1 UNL 1 -2.099 -0.804 2.689 1.00 0.00 O HETATM 9 C6 UNL 1 -1.344 -1.782 0.696 1.00 0.00 C HETATM 10 N2 UNL 1 -1.555 -1.269 -0.693 1.00 0.00 N HETATM 11 C7 UNL 1 0.076 -2.156 0.750 1.00 0.00 C HETATM 12 C8 UNL 1 0.772 -2.562 1.966 1.00 0.00 C HETATM 13 C9 UNL 1 0.440 -3.807 2.656 1.00 0.00 C HETATM 14 C10 UNL 1 -0.929 -3.987 3.189 1.00 0.00 C HETATM 15 N3 UNL 1 -1.020 -5.302 3.859 1.00 0.00 N HETATM 16 C11 UNL 1 -0.796 2.921 0.819 1.00 0.00 C HETATM 17 O2 UNL 1 -0.349 2.594 -0.306 1.00 0.00 O HETATM 18 N4 UNL 1 -0.305 4.094 1.423 1.00 0.00 N HETATM 19 C12 UNL 1 0.794 4.808 0.681 1.00 0.00 C HETATM 20 C13 UNL 1 0.806 6.208 1.181 1.00 0.00 C HETATM 21 C14 UNL 1 -0.522 6.903 0.957 1.00 0.00 C HETATM 22 C15 UNL 1 -0.409 8.281 1.498 1.00 0.00 C HETATM 23 N5 UNL 1 -1.485 9.208 1.481 1.00 0.00 N HETATM 24 O3 UNL 1 0.673 8.715 2.010 1.00 0.00 O HETATM 25 C16 UNL 1 1.970 4.027 1.105 1.00 0.00 C HETATM 26 O4 UNL 1 1.744 2.754 1.214 1.00 0.00 O HETATM 27 N6 UNL 1 3.252 4.440 1.407 1.00 0.00 N HETATM 28 C17 UNL 1 4.197 3.333 1.844 1.00 0.00 C HETATM 29 C18 UNL 1 3.881 3.223 3.356 1.00 0.00 C HETATM 30 O5 UNL 1 3.944 4.341 3.899 1.00 0.00 O HETATM 31 N7 UNL 1 3.564 1.983 3.888 1.00 0.00 N HETATM 32 C19 UNL 1 3.203 1.764 5.249 1.00 0.00 C HETATM 33 C20 UNL 1 2.460 2.977 5.851 1.00 0.00 C HETATM 34 C21 UNL 1 2.065 2.757 7.255 1.00 0.00 C HETATM 35 O6 UNL 1 1.113 3.380 7.773 1.00 0.00 O HETATM 36 O7 UNL 1 2.778 1.837 8.012 1.00 0.00 O HETATM 37 C22 UNL 1 2.337 0.607 5.425 1.00 0.00 C HETATM 38 O8 UNL 1 2.216 -0.115 4.390 1.00 0.00 O HETATM 39 O9 UNL 1 1.622 0.166 6.524 1.00 0.00 O HETATM 40 C23 UNL 1 0.833 -0.960 6.488 1.00 0.00 C HETATM 41 O10 UNL 1 0.806 -1.589 5.366 1.00 0.00 O HETATM 42 C24 UNL 1 0.005 -1.561 7.544 1.00 0.00 C HETATM 43 C25 UNL 1 1.028 -2.091 8.605 1.00 0.00 C HETATM 44 C26 UNL 1 1.556 -3.280 7.853 1.00 0.00 C HETATM 45 C27 UNL 1 0.439 -3.738 6.992 1.00 0.00 C HETATM 46 N8 UNL 1 -0.665 -2.748 7.146 1.00 0.00 N HETATM 47 C28 UNL 1 -1.985 -3.095 6.898 1.00 0.00 C HETATM 48 O11 UNL 1 -2.284 -4.278 6.466 1.00 0.00 O HETATM 49 C29 UNL 1 -3.190 -2.244 7.073 1.00 0.00 C HETATM 50 C30 UNL 1 -3.798 -2.567 8.443 1.00 0.00 C HETATM 51 C31 UNL 1 -4.656 -3.782 8.181 1.00 0.00 C HETATM 52 C32 UNL 1 -4.821 -3.821 6.674 1.00 0.00 C HETATM 53 N9 UNL 1 -4.272 -2.598 6.164 1.00 0.00 N HETATM 54 C33 UNL 1 -4.626 -1.884 5.018 1.00 0.00 C HETATM 55 O12 UNL 1 -4.110 -0.702 4.861 1.00 0.00 O HETATM 56 C34 UNL 1 -5.518 -2.279 3.909 1.00 0.00 C HETATM 57 C35 UNL 1 -4.900 -3.511 3.208 1.00 0.00 C HETATM 58 C36 UNL 1 -5.770 -3.921 2.080 1.00 0.00 C HETATM 59 O13 UNL 1 -5.581 -3.549 0.891 1.00 0.00 O HETATM 60 O14 UNL 1 -6.854 -4.754 2.302 1.00 0.00 O HETATM 61 N10 UNL 1 -5.626 -1.196 2.970 1.00 0.00 N HETATM 62 C37 UNL 1 -6.628 -0.892 2.053 1.00 0.00 C HETATM 63 O15 UNL 1 -7.641 -1.588 1.906 1.00 0.00 O HETATM 64 C38 UNL 1 -6.455 0.335 1.204 1.00 0.00 C HETATM 65 C39 UNL 1 -7.403 1.425 1.679 1.00 0.00 C HETATM 66 C40 UNL 1 -7.273 2.684 0.855 1.00 0.00 C HETATM 67 C41 UNL 1 -8.224 3.762 1.331 1.00 0.00 C HETATM 68 N11 UNL 1 -8.125 4.950 0.545 1.00 0.00 N HETATM 69 C42 UNL 1 -7.415 5.972 0.776 1.00 0.00 C HETATM 70 N12 UNL 1 -7.453 7.059 -0.122 1.00 0.00 N HETATM 71 N13 UNL 1 -6.590 6.030 1.917 1.00 0.00 N HETATM 72 N14 UNL 1 -6.708 0.034 -0.213 1.00 0.00 N HETATM 73 C43 UNL 1 -5.630 0.120 -1.101 1.00 0.00 C HETATM 74 O16 UNL 1 -4.500 0.449 -0.580 1.00 0.00 O HETATM 75 C44 UNL 1 -5.611 -0.118 -2.560 1.00 0.00 C HETATM 76 C45 UNL 1 -6.161 -1.478 -2.934 1.00 0.00 C HETATM 77 C46 UNL 1 -6.086 -1.621 -4.450 1.00 0.00 C HETATM 78 C47 UNL 1 -6.634 -2.974 -4.801 1.00 0.00 C HETATM 79 C48 UNL 1 -6.593 -3.220 -6.298 1.00 0.00 C HETATM 80 N15 UNL 1 -7.158 -4.556 -6.484 1.00 0.00 N HETATM 81 N16 UNL 1 -4.265 0.064 -3.034 1.00 0.00 N HETATM 82 C49 UNL 1 -3.786 0.911 -4.034 1.00 0.00 C HETATM 83 O17 UNL 1 -4.583 1.633 -4.681 1.00 0.00 O HETATM 84 C50 UNL 1 -2.350 0.985 -4.350 1.00 0.00 C HETATM 85 C51 UNL 1 -1.700 1.461 -3.023 1.00 0.00 C HETATM 86 O18 UNL 1 -0.341 1.264 -3.031 1.00 0.00 O HETATM 87 N17 UNL 1 -1.921 1.771 -5.425 1.00 0.00 N HETATM 88 C52 UNL 1 -0.941 2.771 -5.463 1.00 0.00 C HETATM 89 O19 UNL 1 -0.319 3.145 -4.458 1.00 0.00 O HETATM 90 C53 UNL 1 -0.586 3.460 -6.785 1.00 0.00 C HETATM 91 C54 UNL 1 -1.590 4.539 -6.999 1.00 0.00 C HETATM 92 C55 UNL 1 -2.578 3.987 -7.975 1.00 0.00 C HETATM 93 C56 UNL 1 -1.850 2.897 -8.682 1.00 0.00 C HETATM 94 N18 UNL 1 -0.740 2.535 -7.861 1.00 0.00 N HETATM 95 C57 UNL 1 0.132 1.398 -8.048 1.00 0.00 C HETATM 96 O20 UNL 1 -0.089 0.633 -9.018 1.00 0.00 O HETATM 97 C58 UNL 1 1.242 1.128 -7.141 1.00 0.00 C HETATM 98 C59 UNL 1 2.382 2.153 -7.384 1.00 0.00 C HETATM 99 C60 UNL 1 3.535 1.321 -7.878 1.00 0.00 C HETATM 100 C61 UNL 1 2.837 0.040 -8.352 1.00 0.00 C HETATM 101 N19 UNL 1 1.907 -0.141 -7.262 1.00 0.00 N HETATM 102 C62 UNL 1 1.781 -1.297 -6.445 1.00 0.00 C HETATM 103 O21 UNL 1 0.867 -1.331 -5.596 1.00 0.00 O HETATM 104 C63 UNL 1 2.717 -2.427 -6.575 1.00 0.00 C HETATM 105 C64 UNL 1 2.346 -3.645 -7.285 1.00 0.00 C HETATM 106 C65 UNL 1 1.917 -3.641 -8.690 1.00 0.00 C HETATM 107 C66 UNL 1 0.634 -2.992 -9.049 1.00 0.00 C HETATM 108 C67 UNL 1 -0.590 -3.632 -8.438 1.00 0.00 C HETATM 109 N20 UNL 1 -0.580 -3.666 -7.006 1.00 0.00 N HETATM 110 N21 UNL 1 2.992 -2.904 -5.167 1.00 0.00 N HETATM 111 C68 UNL 1 4.072 -2.418 -4.419 1.00 0.00 C HETATM 112 O22 UNL 1 4.828 -1.551 -4.957 1.00 0.00 O HETATM 113 C69 UNL 1 4.385 -2.845 -3.057 1.00 0.00 C HETATM 114 C70 UNL 1 3.254 -3.692 -2.467 1.00 0.00 C HETATM 115 O23 UNL 1 3.716 -4.293 -1.289 1.00 0.00 O HETATM 116 N22 UNL 1 4.744 -1.861 -2.107 1.00 0.00 N HETATM 117 C71 UNL 1 5.828 -2.052 -1.200 1.00 0.00 C HETATM 118 O24 UNL 1 6.505 -3.134 -1.244 1.00 0.00 O HETATM 119 C72 UNL 1 6.190 -1.034 -0.193 1.00 0.00 C HETATM 120 C73 UNL 1 6.625 0.241 -0.893 1.00 0.00 C HETATM 121 C74 UNL 1 7.825 -0.005 -1.762 1.00 0.00 C HETATM 122 C75 UNL 1 8.312 1.196 -2.451 1.00 0.00 C HETATM 123 N23 UNL 1 9.533 1.143 -3.164 1.00 0.00 N HETATM 124 O25 UNL 1 7.656 2.253 -2.408 1.00 0.00 O HETATM 125 N24 UNL 1 7.289 -1.520 0.649 1.00 0.00 N HETATM 126 C76 UNL 1 7.238 -1.444 2.054 1.00 0.00 C HETATM 127 O26 UNL 1 6.228 -0.955 2.602 1.00 0.00 O HETATM 128 C77 UNL 1 8.357 -1.925 2.867 1.00 0.00 C HETATM 129 N25 UNL 1 8.541 -1.087 4.061 1.00 0.00 N HETATM 130 C78 UNL 1 9.669 -0.269 4.224 1.00 0.00 C HETATM 131 O27 UNL 1 10.561 -0.244 3.327 1.00 0.00 O HETATM 132 C79 UNL 1 9.894 0.591 5.391 1.00 0.00 C HETATM 133 C80 UNL 1 11.294 0.629 5.900 1.00 0.00 C HETATM 134 N26 UNL 1 8.908 0.299 6.408 1.00 0.00 N HETATM 135 C81 UNL 1 8.184 -3.329 3.393 1.00 0.00 C HETATM 136 C82 UNL 1 6.973 -3.483 4.285 1.00 0.00 C HETATM 137 C83 UNL 1 8.155 -4.377 2.318 1.00 0.00 C HETATM 138 C84 UNL 1 5.562 3.825 1.699 1.00 0.00 C HETATM 139 C85 UNL 1 5.913 4.260 0.287 1.00 0.00 C HETATM 140 O28 UNL 1 5.709 4.978 2.512 1.00 0.00 O HETATM 141 H1 UNL 1 -2.477 2.021 7.376 1.00 0.00 H HETATM 142 H2 UNL 1 -3.444 2.077 5.841 1.00 0.00 H HETATM 143 H3 UNL 1 -2.283 0.747 6.094 1.00 0.00 H HETATM 144 H4 UNL 1 0.177 2.624 3.492 1.00 0.00 H HETATM 145 H5 UNL 1 -0.448 1.014 3.865 1.00 0.00 H HETATM 146 H6 UNL 1 -2.166 3.420 3.009 1.00 0.00 H HETATM 147 H7 UNL 1 -2.838 1.816 3.303 1.00 0.00 H HETATM 148 H8 UNL 1 -2.839 2.333 1.087 1.00 0.00 H HETATM 149 H9 UNL 1 -1.169 0.688 -0.009 1.00 0.00 H HETATM 150 H10 UNL 1 -2.066 -2.582 0.815 1.00 0.00 H HETATM 151 H11 UNL 1 -1.846 -2.099 -1.261 1.00 0.00 H HETATM 152 H12 UNL 1 -0.643 -0.956 -1.024 1.00 0.00 H HETATM 153 H13 UNL 1 0.180 -3.048 0.022 1.00 0.00 H HETATM 154 H14 UNL 1 0.683 -1.310 0.297 1.00 0.00 H HETATM 155 H15 UNL 1 0.771 -1.666 2.657 1.00 0.00 H HETATM 156 H16 UNL 1 1.910 -2.632 1.745 1.00 0.00 H HETATM 157 H17 UNL 1 0.708 -4.663 1.938 1.00 0.00 H HETATM 158 H18 UNL 1 1.168 -3.962 3.504 1.00 0.00 H HETATM 159 H19 UNL 1 -1.081 -3.240 4.001 1.00 0.00 H HETATM 160 H20 UNL 1 -1.722 -4.010 2.451 1.00 0.00 H HETATM 161 H21 UNL 1 -2.014 -5.532 4.014 1.00 0.00 H HETATM 162 H22 UNL 1 -0.532 -6.043 3.351 1.00 0.00 H HETATM 163 H23 UNL 1 -0.644 4.472 2.284 1.00 0.00 H HETATM 164 H24 UNL 1 0.648 4.687 -0.404 1.00 0.00 H HETATM 165 H25 UNL 1 0.992 6.219 2.282 1.00 0.00 H HETATM 166 H26 UNL 1 1.578 6.845 0.716 1.00 0.00 H HETATM 167 H27 UNL 1 -0.764 6.898 -0.101 1.00 0.00 H HETATM 168 H28 UNL 1 -1.326 6.413 1.578 1.00 0.00 H HETATM 169 H29 UNL 1 -2.414 8.926 1.857 1.00 0.00 H HETATM 170 H30 UNL 1 -1.287 10.153 1.083 1.00 0.00 H HETATM 171 H31 UNL 1 3.549 5.411 1.342 1.00 0.00 H HETATM 172 H32 UNL 1 3.874 2.417 1.365 1.00 0.00 H HETATM 173 H33 UNL 1 3.596 1.156 3.198 1.00 0.00 H HETATM 174 H34 UNL 1 4.110 1.720 5.862 1.00 0.00 H HETATM 175 H35 UNL 1 3.245 3.787 5.840 1.00 0.00 H HETATM 176 H36 UNL 1 1.640 3.305 5.251 1.00 0.00 H HETATM 177 H37 UNL 1 3.748 1.730 7.862 1.00 0.00 H HETATM 178 H38 UNL 1 -0.600 -0.834 8.051 1.00 0.00 H HETATM 179 H39 UNL 1 0.478 -2.330 9.525 1.00 0.00 H HETATM 180 H40 UNL 1 1.743 -1.287 8.735 1.00 0.00 H HETATM 181 H41 UNL 1 2.465 -2.952 7.291 1.00 0.00 H HETATM 182 H42 UNL 1 1.855 -4.044 8.622 1.00 0.00 H HETATM 183 H43 UNL 1 0.701 -3.884 5.935 1.00 0.00 H HETATM 184 H44 UNL 1 0.073 -4.718 7.361 1.00 0.00 H HETATM 185 H45 UNL 1 -2.904 -1.203 7.076 1.00 0.00 H HETATM 186 H46 UNL 1 -2.973 -2.728 9.134 1.00 0.00 H HETATM 187 H47 UNL 1 -4.444 -1.752 8.786 1.00 0.00 H HETATM 188 H48 UNL 1 -5.649 -3.654 8.661 1.00 0.00 H HETATM 189 H49 UNL 1 -4.101 -4.662 8.522 1.00 0.00 H HETATM 190 H50 UNL 1 -4.448 -4.751 6.244 1.00 0.00 H HETATM 191 H51 UNL 1 -5.937 -3.871 6.490 1.00 0.00 H HETATM 192 H52 UNL 1 -6.494 -2.584 4.254 1.00 0.00 H HETATM 193 H53 UNL 1 -4.734 -4.323 3.940 1.00 0.00 H HETATM 194 H54 UNL 1 -3.937 -3.191 2.781 1.00 0.00 H HETATM 195 H55 UNL 1 -7.675 -4.495 2.832 1.00 0.00 H HETATM 196 H56 UNL 1 -4.788 -0.513 2.977 1.00 0.00 H HETATM 197 H57 UNL 1 -5.439 0.715 1.280 1.00 0.00 H HETATM 198 H58 UNL 1 -8.454 1.087 1.655 1.00 0.00 H HETATM 199 H59 UNL 1 -7.106 1.674 2.719 1.00 0.00 H HETATM 200 H60 UNL 1 -6.240 3.126 0.952 1.00 0.00 H HETATM 201 H61 UNL 1 -7.387 2.516 -0.234 1.00 0.00 H HETATM 202 H62 UNL 1 -8.040 3.994 2.405 1.00 0.00 H HETATM 203 H63 UNL 1 -9.254 3.359 1.239 1.00 0.00 H HETATM 204 H64 UNL 1 -7.030 7.960 0.121 1.00 0.00 H HETATM 205 H65 UNL 1 -7.912 6.965 -1.049 1.00 0.00 H HETATM 206 H66 UNL 1 -6.998 6.216 2.866 1.00 0.00 H HETATM 207 H67 UNL 1 -5.562 5.895 1.857 1.00 0.00 H HETATM 208 H68 UNL 1 -7.653 -0.223 -0.516 1.00 0.00 H HETATM 209 H69 UNL 1 -6.259 0.614 -3.075 1.00 0.00 H HETATM 210 H70 UNL 1 -7.249 -1.506 -2.679 1.00 0.00 H HETATM 211 H71 UNL 1 -5.687 -2.301 -2.403 1.00 0.00 H HETATM 212 H72 UNL 1 -5.066 -1.440 -4.816 1.00 0.00 H HETATM 213 H73 UNL 1 -6.721 -0.839 -4.917 1.00 0.00 H HETATM 214 H74 UNL 1 -6.139 -3.798 -4.284 1.00 0.00 H HETATM 215 H75 UNL 1 -7.708 -2.999 -4.522 1.00 0.00 H HETATM 216 H76 UNL 1 -7.197 -2.442 -6.814 1.00 0.00 H HETATM 217 H77 UNL 1 -5.553 -3.156 -6.623 1.00 0.00 H HETATM 218 H78 UNL 1 -6.416 -5.295 -6.502 1.00 0.00 H HETATM 219 H79 UNL 1 -7.868 -4.772 -5.740 1.00 0.00 H HETATM 220 H80 UNL 1 -3.546 -0.563 -2.541 1.00 0.00 H HETATM 221 H81 UNL 1 -1.857 -0.037 -4.438 1.00 0.00 H HETATM 222 H82 UNL 1 -2.159 0.876 -2.235 1.00 0.00 H HETATM 223 H83 UNL 1 -1.906 2.540 -2.973 1.00 0.00 H HETATM 224 H84 UNL 1 -0.177 0.290 -3.102 1.00 0.00 H HETATM 225 H85 UNL 1 -2.401 1.612 -6.393 1.00 0.00 H HETATM 226 H86 UNL 1 0.454 3.860 -6.701 1.00 0.00 H HETATM 227 H87 UNL 1 -1.151 5.453 -7.471 1.00 0.00 H HETATM 228 H88 UNL 1 -2.117 4.817 -6.049 1.00 0.00 H HETATM 229 H89 UNL 1 -2.955 4.784 -8.667 1.00 0.00 H HETATM 230 H90 UNL 1 -3.465 3.535 -7.469 1.00 0.00 H HETATM 231 H91 UNL 1 -1.535 3.289 -9.691 1.00 0.00 H HETATM 232 H92 UNL 1 -2.469 1.987 -8.831 1.00 0.00 H HETATM 233 H93 UNL 1 0.896 1.335 -6.112 1.00 0.00 H HETATM 234 H94 UNL 1 2.701 2.635 -6.456 1.00 0.00 H HETATM 235 H95 UNL 1 2.076 2.922 -8.108 1.00 0.00 H HETATM 236 H96 UNL 1 4.027 1.781 -8.732 1.00 0.00 H HETATM 237 H97 UNL 1 4.208 1.043 -7.033 1.00 0.00 H HETATM 238 H98 UNL 1 3.592 -0.743 -8.456 1.00 0.00 H HETATM 239 H99 UNL 1 2.305 0.250 -9.308 1.00 0.00 H HETATM 240 HA0 UNL 1 3.722 -2.052 -6.904 1.00 0.00 H HETATM 241 HA1 UNL 1 3.294 -4.315 -7.253 1.00 0.00 H HETATM 242 HA2 UNL 1 1.666 -4.246 -6.612 1.00 0.00 H HETATM 243 HA3 UNL 1 1.819 -4.725 -9.043 1.00 0.00 H HETATM 244 HA4 UNL 1 2.693 -3.242 -9.397 1.00 0.00 H HETATM 245 HA5 UNL 1 0.617 -1.933 -8.814 1.00 0.00 H HETATM 246 HA6 UNL 1 0.497 -3.085 -10.175 1.00 0.00 H HETATM 247 HA7 UNL 1 -0.829 -4.610 -8.905 1.00 0.00 H HETATM 248 HA8 UNL 1 -1.457 -2.971 -8.750 1.00 0.00 H HETATM 249 HA9 UNL 1 -0.865 -4.587 -6.608 1.00 0.00 H HETATM 250 HB0 UNL 1 -1.210 -2.921 -6.642 1.00 0.00 H HETATM 251 HB1 UNL 1 2.327 -3.602 -4.805 1.00 0.00 H HETATM 252 HB2 UNL 1 5.253 -3.577 -3.101 1.00 0.00 H HETATM 253 HB3 UNL 1 2.379 -3.054 -2.264 1.00 0.00 H HETATM 254 HB4 UNL 1 3.070 -4.500 -3.177 1.00 0.00 H HETATM 255 HB5 UNL 1 4.461 -4.925 -1.473 1.00 0.00 H HETATM 256 HB6 UNL 1 4.228 -0.965 -2.053 1.00 0.00 H HETATM 257 HB7 UNL 1 5.335 -0.839 0.475 1.00 0.00 H HETATM 258 HB8 UNL 1 5.785 0.563 -1.542 1.00 0.00 H HETATM 259 HB9 UNL 1 6.823 1.048 -0.167 1.00 0.00 H HETATM 260 HC0 UNL 1 8.596 -0.483 -1.123 1.00 0.00 H HETATM 261 HC1 UNL 1 7.537 -0.749 -2.568 1.00 0.00 H HETATM 262 HC2 UNL 1 10.447 0.985 -2.641 1.00 0.00 H HETATM 263 HC3 UNL 1 9.616 1.252 -4.192 1.00 0.00 H HETATM 264 HC4 UNL 1 8.123 -1.930 0.191 1.00 0.00 H HETATM 265 HC5 UNL 1 9.320 -1.884 2.315 1.00 0.00 H HETATM 266 HC6 UNL 1 7.777 -1.152 4.756 1.00 0.00 H HETATM 267 HC7 UNL 1 9.667 1.647 5.034 1.00 0.00 H HETATM 268 HC8 UNL 1 11.446 1.635 6.407 1.00 0.00 H HETATM 269 HC9 UNL 1 11.531 -0.117 6.653 1.00 0.00 H HETATM 270 HD0 UNL 1 11.971 0.635 5.009 1.00 0.00 H HETATM 271 HD1 UNL 1 9.025 1.006 7.177 1.00 0.00 H HETATM 272 HD2 UNL 1 7.961 0.446 6.002 1.00 0.00 H HETATM 273 HD3 UNL 1 9.095 -3.549 4.016 1.00 0.00 H HETATM 274 HD4 UNL 1 7.314 -3.304 5.321 1.00 0.00 H HETATM 275 HD5 UNL 1 6.177 -2.749 4.079 1.00 0.00 H HETATM 276 HD6 UNL 1 6.579 -4.541 4.273 1.00 0.00 H HETATM 277 HD7 UNL 1 8.943 -4.115 1.580 1.00 0.00 H HETATM 278 HD8 UNL 1 7.169 -4.541 1.884 1.00 0.00 H HETATM 279 HD9 UNL 1 8.459 -5.358 2.767 1.00 0.00 H HETATM 280 HE0 UNL 1 6.338 3.132 2.100 1.00 0.00 H HETATM 281 HE1 UNL 1 5.439 5.218 0.062 1.00 0.00 H HETATM 282 HE2 UNL 1 7.012 4.447 0.252 1.00 0.00 H HETATM 283 HE3 UNL 1 5.730 3.445 -0.435 1.00 0.00 H HETATM 284 HE4 UNL 1 5.779 5.802 1.963 1.00 0.00 H CONECT 1 2 141 142 143 CONECT 2 3 CONECT 3 4 144 145 CONECT 4 5 146 147 CONECT 5 6 16 148 CONECT 6 7 149 CONECT 7 8 8 9 CONECT 9 10 11 150 CONECT 10 151 152 CONECT 11 12 153 154 CONECT 12 13 155 156 CONECT 13 14 157 158 CONECT 14 15 159 160 CONECT 15 161 162 CONECT 16 17 17 18 CONECT 18 19 163 CONECT 19 20 25 164 CONECT 20 21 165 166 CONECT 21 22 167 168 CONECT 22 23 24 24 CONECT 23 169 170 CONECT 25 26 26 27 CONECT 27 28 171 CONECT 28 29 138 172 CONECT 29 30 30 31 CONECT 31 32 173 CONECT 32 33 37 174 CONECT 33 34 175 176 CONECT 34 35 35 36 CONECT 36 177 CONECT 37 38 38 39 CONECT 39 40 CONECT 40 41 41 42 CONECT 42 43 46 178 CONECT 43 44 179 180 CONECT 44 45 181 182 CONECT 45 46 183 184 CONECT 46 47 CONECT 47 48 48 49 CONECT 49 50 53 185 CONECT 50 51 186 187 CONECT 51 52 188 189 CONECT 52 53 190 191 CONECT 53 54 CONECT 54 55 55 56 CONECT 56 57 61 192 CONECT 57 58 193 194 CONECT 58 59 59 60 CONECT 60 195 CONECT 61 62 196 CONECT 62 63 63 64 CONECT 64 65 72 197 CONECT 65 66 198 199 CONECT 66 67 200 201 CONECT 67 68 202 203 CONECT 68 69 69 CONECT 69 70 71 CONECT 70 204 205 CONECT 71 206 207 CONECT 72 73 208 CONECT 73 74 74 75 CONECT 75 76 81 209 CONECT 76 77 210 211 CONECT 77 78 212 213 CONECT 78 79 214 215 CONECT 79 80 216 217 CONECT 80 218 219 CONECT 81 82 220 CONECT 82 83 83 84 CONECT 84 85 87 221 CONECT 85 86 222 223 CONECT 86 224 CONECT 87 88 225 CONECT 88 89 89 90 CONECT 90 91 94 226 CONECT 91 92 227 228 CONECT 92 93 229 230 CONECT 93 94 231 232 CONECT 94 95 CONECT 95 96 96 97 CONECT 97 98 101 233 CONECT 98 99 234 235 CONECT 99 100 236 237 CONECT 100 101 238 239 CONECT 101 102 CONECT 102 103 103 104 CONECT 104 105 110 240 CONECT 105 106 241 242 CONECT 106 107 243 244 CONECT 107 108 245 246 CONECT 108 109 247 248 CONECT 109 249 250 CONECT 110 111 251 CONECT 111 112 112 113 CONECT 113 114 116 252 CONECT 114 115 253 254 CONECT 115 255 CONECT 116 117 256 CONECT 117 118 118 119 CONECT 119 120 125 257 CONECT 120 121 258 259 CONECT 121 122 260 261 CONECT 122 123 124 124 CONECT 123 262 263 CONECT 125 126 264 CONECT 126 127 127 128 CONECT 128 129 135 265 CONECT 129 130 266 CONECT 130 131 131 132 CONECT 132 133 134 267 CONECT 133 268 269 270 CONECT 134 271 272 CONECT 135 136 137 273 CONECT 136 274 275 276 CONECT 137 277 278 279 CONECT 138 139 140 280 CONECT 139 281 282 283 CONECT 140 284 END SMILES for HMDB0030278 (Systemin)CSCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C INCHI for HMDB0030278 (Systemin)InChI=1S/C85H144N26O28S/c1-43(2)65(106-67(121)44(3)89)77(131)100-49(25-27-61(91)115)71(125)104-55(41-112)75(129)101-52(19-8-11-32-88)79(133)109-35-14-22-58(109)81(135)108-34-13-21-57(108)76(130)105-56(42-113)74(128)98-47(18-7-10-31-87)69(123)97-48(20-12-33-95-85(93)94)70(124)102-53(39-63(117)118)80(134)110-36-15-23-59(110)82(136)111-37-16-24-60(111)84(138)139-83(137)54(40-64(119)120)103-78(132)66(45(4)114)107-73(127)50(26-28-62(92)116)99-72(126)51(29-38-140-5)96-68(122)46(90)17-6-9-30-86/h43-60,65-66,112-114H,6-42,86-90H2,1-5H3,(H2,91,115)(H2,92,116)(H,96,122)(H,97,123)(H,98,128)(H,99,126)(H,100,131)(H,101,129)(H,102,124)(H,103,132)(H,104,125)(H,105,130)(H,106,121)(H,107,127)(H,117,118)(H,119,120)(H4,93,94,95)/t44-,45+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,65-,66-/m0/s1 3D Structure for HMDB0030278 (Systemin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C85H144N26O28S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2010.275 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2009.036408844 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S)-4-[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]hexanamido]-5-[(diaminomethylidene)amino]pentanamido]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyloxy]-3-[(2S,3R)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-4-(methylsulfanyl)butanamido]butanamido]-3-hydroxybutanamido]-4-oxobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S)-4-[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]-3-hydroxypropanamido]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]hexanamido]-5-[(diaminomethylidene)amino]pentanamido]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyloxy]-3-[(2S,3R)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-4-(methylsulfanyl)butanamido]butanamido]-3-hydroxybutanamido]-4-oxobutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 137181-56-7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CSCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C85H144N26O28S/c1-43(2)65(106-67(121)44(3)89)77(131)100-49(25-27-61(91)115)71(125)104-55(41-112)75(129)101-52(19-8-11-32-88)79(133)109-35-14-22-58(109)81(135)108-34-13-21-57(108)76(130)105-56(42-113)74(128)98-47(18-7-10-31-87)69(123)97-48(20-12-33-95-85(93)94)70(124)102-53(39-63(117)118)80(134)110-36-15-23-59(110)82(136)111-37-16-24-60(111)84(138)139-83(137)54(40-64(119)120)103-78(132)66(45(4)114)107-73(127)50(26-28-62(92)116)99-72(126)51(29-38-140-5)96-68(122)46(90)17-6-9-30-86/h43-60,65-66,112-114H,6-42,86-90H2,1-5H3,(H2,91,115)(H2,92,116)(H,96,122)(H,97,123)(H,98,128)(H,99,126)(H,100,131)(H,101,129)(H,102,124)(H,103,132)(H,104,125)(H,105,130)(H,106,121)(H,107,127)(H,117,118)(H,119,120)(H4,93,94,95)/t44-,45+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,65-,66-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HOWHQWFXSLOJEF-MGZLOUMQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polypeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Biological location
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| 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 | FDB002111 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00055103 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17287891 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Systemin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 25078152 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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