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soyasapogenol E 3-O-beta-D-glucuronate

Properties

Image

Occurences in reactions

MNX_ID

MNXM7780

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

formula

C₃₆H₅₅O₉

charge

-1

mass

631.38516

reference

chebi:62446

InChIKey

CBJRVPYJFXDQDY-YHYIZMBSSA-M

InChI

InChI=1S/C36H56O9/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/h8,20-22,24-28,30,37,39-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1

SMILES

CC1(C)CC(=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

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:62446 chebi:62446	soyasapogenol E 3-O-beta-D-glucuronate (3beta)-24-hydroxy-22-oxoolean-12-en-3-yl beta-D-glucopyranosiduronate soyasapogenol E 3-O-beta-glucuronate soyasapogenol E 3-O-beta-glucuronide(1-)
metacyc.compound:CPD-15187 metacycM:CPD-15187 seed.compound:cpd35819 seedM:cpd35819	soyasapogenol E 3-O-beta-glucuronate
CHEBI:62445 chebi:62445	soyasapogenol E 3-O-beta-glucuronide (3beta)-24-hydroxy-22-oxoolean-12-en-3-yl gluco-D-glucopyranosiduronic acid soyasapogenol E monoglucuronide soyasapogenol E-3-O-beta-glucuronide soyasapogenol E-3-O-glucuronide
seedM:M_cpd35819	secondary/obsolete/fantasy identifier