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CHEBI:173133 - 1beta,3alpha,7alpha-Trihydroxy-5beta-cholan-24-oic Acid

ChEBI IDCHEBI:173133
ChEBI Name1beta,3alpha,7alpha-Trihydroxy-5beta-cholan-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H40O5
Net Charge0
Average Mass408.579
Monoisotopic Mass408.28757
SMILES[H][C@@]12C[C@H](O)C[C@@H](O)[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20-,22+,23-,24+/m1/s1
InChIKeyGYUVAHWOVINGNE-RWXZXXAWSA-N
Species of MetaboliteComponentSourceComments
Rattus norvegicus (ncbitaxon:10116) feces (BTO:0000440) MetaboLights (MTBLS2721)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
1beta,3alpha,7alpha-Trihydroxy-5beta-cholan-24-oic Acid (CHEBI:173133) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(1R,3S,5S,7R,8S,9S,10S,13R,14S,17R)-1,3,7-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]pentanoic acid
Manual XrefsDatabases
LMST04010058LIPID MAPS
4446934ChemSpider
HMDB0000414HMDB