CHEBI:185014 - 12alpha-Hydroxy-3-oxochola-1,4-dien-24-oic Acid

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ChEBI Name 12alpha-Hydroxy-3-oxochola-1,4-dien-24-oic Acid
ChEBI ID CHEBI:185014
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C24H34O4
Net Charge 0
Average Mass 386.532
Monoisotopic Mass 386.24571
InChI InChI=1S/C24H34O4/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/h10-12,14,17-21,26H,4-9,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChIKey ZGKQPTQJUVPUIX-QUPGBHKMSA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@](C1)([C@@]4(C(CC3)=CC(=O)C=C4)C)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 12alpha-Hydroxy-3-oxochola-1,4-dien-24-oic Acid (CHEBI:185014) is a bile acid (CHEBI:3098)
IUPAC Name
(4R)-4-[(8R,9S,10R,12S,13R,14S,17R)-12-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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4447086 ChemSpider
LMST04010243 LIPID MAPS
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