3-dehydrocholate

Chemical Formula:

C₂₄H₃₇O₅

Molecular Weight:

405.553 Daltons

Monoisotopic Mass:

406.2719243303 Daltons

SMILES:

CC(CCC(=O)[O-])[CH]2(CC[CH]3([CH]4(C(O)C[CH]1(CC(=O)CCC(C)1[CH](CC(O)C(C)23)4))))

InChI:

1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

InChIKey:

OEKUSRBIIZNLHZ-DJDNIQJZSA-M

Synonyms

3-dehydrocholic acid
7α,12α-dihydroxy-3-oxo-5β-cholan-24-oate

Databases

MetaCyc: CPD-12452

PubChem (CID): 20849399

ChEBI: 87736

Seed: cpd23431

MetaNetX: MNXM9997