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CHEBI:186737 - 3alpha,11beta,12alpha-Trihydroxy-5beta-cholan-24-oic Acid

ChEBI IDCHEBI:186737
ChEBI Name3alpha,11beta,12alpha-Trihydroxy-5beta-cholan-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H40O5
Net Charge0
Average Mass408.579
Monoisotopic Mass408.28757
SMILES[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]4(C)[C@@H](O)[C@H](O)[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C24H40O5/c1-13(4-9-19(26)27)17-7-8-18-16-6-5-14-12-15(25)10-11-23(14,2)20(16)21(28)22(29)24(17,18)3/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17-,18+,20-,21-,22+,23+,24-/m1/s1
InChIKeyASTJGIPTRWBWLM-YNZHAXLHSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
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,11beta,12alpha-Trihydroxy-5beta-cholan-24-oic Acid (CHEBI:186737) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3R,5R,8S,9S,10S,11R,12R,13R,14S,17R)-3,11,12-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]pentanoic acid
Manual XrefsDatabases
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