isodeoxycholate

Chemical Formula:

C₂₄H₃₉O₄

Molecular Weight:

391.57 Daltons

Monoisotopic Mass:

392.2926597724 Daltons

SMILES:

CC([CH]3(CC[CH]4([CH]2(CC[CH]1(CC(O)CCC(C)1[CH]2CC(O)C(C)34)))))CCC(=O)[O-]

InChI:

1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1

InChIKey:

KXGVEGMKQFWNSR-OFYXWCICSA-M

Synonyms

isodeoxycholic acid
3β,12α-dihydroxy-5β-cholanate
3β,12α-dihydroxy-5β-cholan-24-oate

Databases

MetaCyc: CPD-18796

PubChem (CID): 20848971

ChEBI: 87733

Seed: cpd17776

MetaNetX: MNXM162542

KEGG: C17661