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CHEBI:184261 - 3beta,7alpha,12alpha-Trihydroxychol-5-en-24-oic Acid

ChEBI IDCHEBI:184261
ChEBI Name3beta,7alpha,12alpha-Trihydroxychol-5-en-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H38O5
Net Charge0
Average Mass406.563
Monoisotopic Mass406.27192
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C=C2C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h11,13,15-20,22,25-27H,4-10,12H2,1-3H3,(H,28,29)/t13-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChIKeyNKRVAQNWPRPQDK-SZHOAPCDSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) serum (BTO:0001239) MetaboLights (MTBLS3725)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3beta,7alpha,12alpha-Trihydroxychol-5-en-24-oic Acid (CHEBI:184261) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3S,7S,8R,9S,10R,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
168995ChemSpider
LMST04010227LIPID MAPS
Registry NumbersSources
CAS:108906-88-3ChemIDplus