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CHEBI:185748 - 3alpha,12alpha,16alpha-Trihydroxy-5beta-cholan-24-oic Acid

ChEBI IDCHEBI:185748
ChEBI Name3alpha,12alpha,16alpha-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@]([H])(C[C@H](O)[C@]4(C)[C@@]([H])([C@H](C)CCC(=O)O)[C@H](O)C[C@@]34[H])[C@@]1(C)CC[C@@H](O)C2
InChIInChI=1S/C24H40O5/c1-13(4-7-21(28)29)22-19(26)11-18-16-6-5-14-10-15(25)8-9-23(14,2)17(16)12-20(27)24(18,22)3/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
InChIKeyZUZXRORWWYAGIY-PGHAKIONSA-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,12alpha,16alpha-Trihydroxy-5beta-cholan-24-oic Acid (CHEBI:185748) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3R,5R,8R,9S,10S,12S,13S,14S,16R,17R)-3,12,16-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
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