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CHEBI:193208 - 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-al

ChEBI IDCHEBI:193208
ChEBI Name3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-al
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H40O4
Net Charge0
Average Mass392.580
Monoisotopic Mass392.29266
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC=O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C24H40O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h10,14-22,26-28H,4-9,11-13H2,1-3H3/t14-,15+,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1
InChIKeyZYUGWIRQWCNRJP-YHEMGIGTSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS5335)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-al (CHEBI:193208) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal
Manual XrefsDatabases
LMST04010309LIPID MAPS
4473451ChemSpider