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CHEBI:166718 - 3-Oxochola-1,4,6-trien-24-oic acid

ChEBI IDCHEBI:166718
ChEBI Name3-Oxochola-1,4,6-trien-24-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H32O3
Net Charge0
Average Mass368.517
Monoisotopic Mass368.23514
SMILES[H][C@@]12C=CC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCC(=O)O
InChIInChI=1S/C24H32O3/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/h5-6,10,12,14-15,18-21H,4,7-9,11,13H2,1-3H3,(H,26,27)/t15-,18+,19-,20+,21+,23+,24-/m1/s1
InChIKeyGFECBJJQSLNADT-IHMUCKAYSA-N
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-Oxochola-1,4,6-trien-24-oic acid (CHEBI:166718) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
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