lithocholate

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-HVATVPOCSA-M

Synonyms

3-α-hydroxy-5-β-cholanate
lithocolic acid
3-hydroxycholan-24-oic acid
3-α-hydroxycholanic acid
5-β-cholanic acid-3-α-ol
3-α-hydroxy-5-β-cholan-24-oate
Lithocholic acid
3alpha-Hydroxy-5beta-cholanate

Databases

MetaCyc: CPD-7235

RefMet: Lithocholic acid

PubChem (CID): 5460318 9903

MetaboLights: MTBLC29744

ChEBI: 29744 16325

HMDB: HMDB00761

LIPID MAPS: LMST04010003

NCI: 683770

CAS: 434-13-9

KEGG: C03990

Reactome: 176655

Seed: cpd02475

MetaNetX: MNXM886

PupChem (SID): 6705

CHEMBL: CHEMBL1478 CHEMBL3137668 CHEMBL3348901

LIPIDBANK: BBA0003

PDB-CCD: 4OA

3DMET: B01708

NIKKAJI: J1.532F