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Phytolaccinic acid

PropertiesImage
MNX_IDMNXM129672 Image of MNXM129672
referencechebi:168218
formulaC31H48O6
global charge0
mol weight516.719
InChIKeyYAGYBNOEVSEGSL-UHFFFAOYSA-N
InChIInChI=1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35)
SMILESCOC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1
MNX internals
InChI (mnx)InChI=1/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35)/t20?,21?,22?,23?,26?,27?,28?,29?,30?,31? Image of MNXM129672
SMILES (mnx)[CH3:1][C:26]1([C:25](=[O:36])[O:37][CH3:6])[CH2:13][CH2:15][C:31]2([C:24](=[O:34])[OH:35])[CH2:16][CH2:14][C:29]3([CH3:4])[C:19](=[CH:7][CH2:8][CH:22]4[C:27]5([CH3:2])[CH2:11][CH2:10][CH:23]([OH:33])[C:28]([CH3:3])([CH2:18][OH:32])[CH:21]5[CH2:9][CH2:12][C:30]43[CH3:5])[CH:20]2[CH2:17]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:168218
chebi:168218
YAGYBNOEVSEGSL-UHFFFAOYSA-N 		Phytolaccinic acid
10-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
hmdb:HMDB0034640
YAGYBNOEVSEGSL-UHFFFAOYSA-N 		Phytolaccinic acid
10-Hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
10-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
10-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
Phytolaccagenic acid
Phytolaccinate

hmdb:HMDB34640 		secondary/obsolete/fantasy identifier