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soyasapogenol B

Properties

Image

with InChI numbering

Occurences in reactions

MNX_ID

MNXM1378387

	#reac
in my sandbox	0
in MNXref (generic)	15
in models (compartimentalized)	1

formula

C₃₀H₅₀O₃

charge

mass

458.727

reference

chebi:9209

InChIKey

YOQAQNKGFOLRGT-UXXABWCISA-N

InChI

InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1

SMILES

[CH3:1][C:25]1([CH3:2])[CH2:16][C@H:20]2[C:19]3=[CH:8][CH2:9][C@@H:22]4[C@@:27]5([CH3:4])[CH2:12][CH2:11][C@H:23]([OH:32])[C@:28]([CH3:5])([CH2:18][OH:31])[C@@H:21]5[CH2:10][CH2:13][C@@:30]4([CH3:7])[C@:29]3([CH3:6])[CH2:15][CH2:14][C@@:26]2([CH3:3])[C@H:24]([OH:33])[CH2:17]1

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:9209 chebi:9209	soyasapogenol B (3beta,22beta)-olean-12-ene-3,22,24-triol 24-hydroxysophoradiol soyasapogenol-B
hmdb:HMDB0034648	Soyasapogenol B (3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-3,9-diol (3beta,4beta,22beta)-Olean-12-ene-3,22,23-triol (3beta,4beta,22beta)-olean-12-ene-3,22,23-triol 24-Hydroxysophoradiol 3beta,22beta,24-Trihydroxyolean-12-ene 3beta,22beta,24-trihydroxyolean-12-ene Olean-12-en-3beta,22beta,24-triol Olean-12-ene-3beta,22beta,24-triol Soyasapogenin b Soyasapogenol I Soyasapogenol-b soyasapogenol B
seed.compound:cpd05876 seedM:cpd05876	Soyasapogenol B (3beta,22beta)-olean-12-ene-3,22,24-triol 24-Hydroxysophoradiol 24-hydroxysophoradiol soyasapogenol B
kegg.compound:C08980 keggC:C08980	Soyasapogenol B 24-Hydroxysophoradiol
hmdb:HMDB34648 keggC:M_C08980 seedM:M_cpd05876	secondary/obsolete/fantasy identifier