hederagenin

Chemical Formula:

C₃₀H₄₇O₄

Molecular Weight:

471.699 Daltons

Monoisotopic Mass:

472.3552600292 Daltons

SMILES:

CC5(CCC4(CCC1(C(=CC[CH]2(C1(CC[CH]3(C2(CCC(C(CO)(C)3)O)C))C))[CH]4C5)C)C([O-])=O)C

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

InChIKey:

PGOYMURMZNDHNS-MYPRUECHSA-M

Synonyms

Caulosapogenin
Astrantiagenin E
Hederagenic acid
(3-beta,4-alpha)-3,23-Dihydroxyolean-12-en-28-oic acid

Databases

MetaCyc: CPD-9481

MetaboLights: MTBLC69579

ChEBI: 69579 140466

PubChem (CID): 25201740 40469185

Seed: cpd25700

MetaNetX: MNXM105510