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soyasapogenol B 3-O-beta-D-glucuronate

PropertiesImage
MNX_IDMNXM2728 Image of MNXM2728
referencechebi:62441
formulaC36H57O9
global charge-1
mol weight633.843
InChIKeyNARQRJFIZNOSJV-JIHAXZPOSA-M
InChIInChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1
SMILESCC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
MNX internals
InChI (mnx)InChI=1/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1 Image of MNXM2728
SMILES (mnx)[CH3:1][C:31]1([CH3:2])[CH2:16][C@H:20]2[C:19]3=[CH:8][CH2:9][C@@H:22]4[C@@:33]5([CH3:4])[CH2:12][CH2:11][C@H:24]([O:44][C@H:30]6[C@H:27]([OH:41])[C@@H:25]([OH:39])[C@H:26]([OH:40])[C@@H:28]([C:29](=[O:42])[OH:43])[O:45]6)[C@:34]([CH3:5])([CH2:18][OH:37])[C@@H:21]5[CH2:10][CH2:13][C@@:36]4([CH3:7])[C@:35]3([CH3:6])[CH2:15][CH2:14][C@@:32]2([CH3:3])[C@H:23]([OH:38])[CH2:17]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:62441
chebi:62441
NARQRJFIZNOSJV-JIHAXZPOSA-M 		soyasapogenol B 3-O-beta-D-glucuronate
(3beta,22beta)-22,24-dihydroxyolean-12-en-3-yl beta-D-glucopyranosiduronate
soyasapogenol B 3-O-beta-glucuronate
soyasapogenol B 3-O-beta-glucuronide(1-)

seed.compound:cpd21009
seedM:cpd21009
kegg.compound:C19763
keggC:C19763
NARQRJFIZNOSJV-JIHAXZPOSA-M
NARQRJFIZNOSJV-JIHAXZPOSA-N 		Soyasapogenol B 3-O-D-glucuronide
Soyasapogenol B 3-O-beta-D-glucuronide

CHEBI:62439
chebi:62439
NARQRJFIZNOSJV-JIHAXZPOSA-N 		soyasapogenol B 3-O-beta-glucuronide
soyasapogenol B monoglucuronide
soyasapogenol B-3-O-beta-glucuronide
soyasapogenol B-3-O-glucuronide

metacyc.compound:CPD-7612
metacycM:CPD-7612
seed.compound:cpd24802
seedM:cpd24802
NARQRJFIZNOSJV-JIHAXZPOSA-M 		soyasapogenol B-3-O-beta-glucuronide

keggC:M_C19763
seedM:M_cpd21009
seedM:M_cpd24802 		secondary/obsolete/fantasy identifier