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hederagenin

Properties

Image

Occurences in reactions

MNX_ID

MNXM105510

	#reac
in my sandbox	0
in MNXref (generic)	7
in models (compartimentalized)	0

formula

C₃₀H₄₇O₄

charge

-1

mass

471.34798

reference

chebi:140466

InChIKey

PGOYMURMZNDHNS-MYPRUECHSA-M

InChI

InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/p-1/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1

SMILES

CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[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:140466 chebi:140466	hederagenin (3beta)-3,23-dihydroxyolean-12-en-28-oate 3beta,23-dihydroxyolean-12-en-28-oate hederagenin(1-)
seed.compound:cpd25700 seedM:cpd25700	(3-beta,4-alpha)-3,23-Dihydroxyolean-12-en-28-oic acid Astrantiagenin E Caulosapogenin Hederagenic acid hederagenin
metacyc.compound:CPD-9481 metacycM:CPD-9481	hederagenin (3-beta,4-alpha)-3,23-Dihydroxyolean-12-en-28-oic acid Astrantiagenin E Caulosapogenin Hederagenic acid
CHEBI:69579 chebi:69579	hederagenin (3beta)-3,23-dihydroxyolean-12-en-28-oic acid Astrantiagenin E Caulosapogenin Hederagenic acid Hederagenol
seedM:M_cpd25700	secondary/obsolete/fantasy identifier