Terminology Service for NFDI4Health
JSON

lithocholic acid

Go to external page http://purl.obolibrary.org/obo/CHEBI_16325

A monohydroxy-5beta-cholanic acid with a alpha-hydroxy substituent at position 3. It is a bile acid obtained from chenodeoxycholic acid by bacterial action.

Term info

Label

lithocholic acid

Synonyms
  • 3alpha-hydroxy-5beta-cholan-24-oic acid
  • Lithocholic acid
database cross reference
Subsets

3_STAR

IUPAC NAME
3alpha-hydroxy-5beta-cholan-24-oic acid [ IUPAC ]

charge

0

formula

C24H40O3

has alternative id

CHEBI:1711, CHEBI:20239, CHEBI:20238

has obo namespace

chebi_ontology

has related synonym

(3alpha,5beta)-3-hydroxycholan-24-oic acid, 5beta-cholanic acid-3alpha-ol, 3alpha-Hydroxy-5beta-cholanate, 3alpha-hydroxy-5beta-cholanic acid, 3alpha-Hydroxy-5beta-cholanic acid, 3alpha-hydroxy-5beta-cholanoic acid

id

CHEBI:16325

inchi

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)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1

inchikey

SMEROWZSTRWXGI-HVATVPOCSA-N

mass

376.57260

monoisotopicmass

376.29775

smiles

[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@H](O)C2