lithocholate

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