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CHEBI:187379 - 3-Oxo-5beta-chol-1-en-24-oic Acid

ChEBI IDCHEBI:187379
ChEBI Name3-Oxo-5beta-chol-1-en-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36O3
Net Charge0
Average Mass372.549
Monoisotopic Mass372.26645
SMILES[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)C2
InChIInChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h10,12,15-16,18-21H,4-9,11,13-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1
InChIKeyDDCGTOQHGMZSFW-OPTMKGCMSA-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)
3-Oxo-5beta-chol-1-en-24-oic Acid (CHEBI:187379) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
4447116ChemSpider
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