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CHEBI:187986 - 3,12-Dioxochol-4-en-24-oic Acid

ChEBI IDCHEBI:187986
ChEBI Name3,12-Dioxochol-4-en-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H34O4
Net Charge0
Average Mass386.532
Monoisotopic Mass386.24571
SMILES[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC(=O)[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCC(=O)O
InChIInChI=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/h12,14,17-20H,4-11,13H2,1-3H3,(H,27,28)/t14-,17+,18-,19+,20+,23+,24-/m1/s1
InChIKeyKDKHHTADLRSZAE-ZITKWAPYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2224)
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-Dioxochol-4-en-24-oic Acid (CHEBI:187986) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3,12-dioxo-2,6,7,8,9,11,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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