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CHEBI:185672 - 3,12-Dioxochola-1,4,9(11)-trien-24-oic Acid

ChEBI IDCHEBI:185672
ChEBI Name3,12-Dioxochola-1,4,9(11)-trien-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H30O4
Net Charge0
Average Mass382.500
Monoisotopic Mass382.21441
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]1(C)C(=O)C=C1[C@@]3(C)C=CC(=O)C=C3CC[C@]12[H]
InChIInChI=1S/C24H30O4/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/h10-14,17-19H,4-9H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,23+,24-/m1/s1
InChIKeyNQKQGGHYLFQMPH-CRLZMITESA-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)
3,12-Dioxochola-1,4,9(11)-trien-24-oic Acid (CHEBI:185672) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(8S,10S,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-7,8,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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