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CHEBI:187258 - 12alpha-Hydroxy-3-oxochola-1,4,6-trien-24-oic Acid

ChEBI IDCHEBI:187258
ChEBI Name12alpha-Hydroxy-3-oxochola-1,4,6-trien-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H32O4
Net Charge0
Average Mass384.516
Monoisotopic Mass384.23006
SMILES[H][C@@]12C=CC3=CC(=O)C=C[C@]3(C)[C@@]1([H])C[C@H](O)[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCC(=O)O
InChIInChI=1S/C24H32O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,10-12,14,17-21,26H,4,7-9,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChIKeyQYQCKFVENAKYDR-QUPGBHKMSA-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)
12alpha-Hydroxy-3-oxochola-1,4,6-trien-24-oic Acid (CHEBI:187258) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
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