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CHEBI:185743 - 7alpha-Hydroxy-3-oxochola-1,4-dien-24-oic Acid

ChEBI IDCHEBI:185743
ChEBI Name7alpha-Hydroxy-3-oxochola-1,4-dien-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H34O4
Net Charge0
Average Mass386.532
Monoisotopic Mass386.24571
SMILES[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)O)[C@]1([H])[C@H](O)CC1=CC(=O)C=C[C@@]12C
InChIInChI=1S/C24H34O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h8,10,12,14,17-20,22,26H,4-7,9,11,13H2,1-3H3,(H,27,28)/t14-,17-,18+,19+,20-,22+,23+,24-/m1/s1
InChIKeyDSJUPINAPLIUNZ-NLXMLWGDSA-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)
7alpha-Hydroxy-3-oxochola-1,4-dien-24-oic Acid (CHEBI:185743) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
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4447085ChemSpider
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