isolithocholate

Chemical Formula:

C₂₄H₃₉O₃

Molecular Weight:

375.57 Daltons

Monoisotopic Mass:

376.2977451503 Daltons

SMILES:

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

InChI:

1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1

InChIKey:

SMEROWZSTRWXGI-WFVDQZAMSA-M

Synonyms

3-β-hydroxy-5-β-cholanate
isolithocolic acid
3-β-hydroxycholanic acid
3-β-hydroxy-5-β-cholan-24-oate

Databases

MetaCyc: CPD-18797

RefMet: Isolithocholic acid

PubChem (CID): 20849034 164853

ChEBI: 87728

Seed: cpd17773

HMDB: HMDB00717

MetaNetX: MNXM162429

KEGG: C17658