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CHEBI:87748 - 3-oxochola-4,6-dien-24-oate

ChEBI IDCHEBI:87748
ChEBI Name3-oxochola-4,6-dien-24-oate
Stars
DefinitionA steroid acid anion that is the conjugate base of 3-oxochola-4,6-dien-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified6 October 2015
Submitternhn
DownloadsMolfile
FormulaC24H33O3
Net Charge-1
Average Mass369.525
Monoisotopic Mass369.24352
SMILES[H][C@@]12C=CC3=CC(=O)CC[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/C24H34O3/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/h5-6,14-15,18-21H,4,7-13H2,1-3H3,(H,26,27)/p-1/t15-,18+,19-,20+,21+,23+,24-/m1/s1
InChIKeyCREVIXFSUWYGRJ-IHMUCKAYSA-M
ChEBI Ontology
Outgoing Relation(s)
3-oxochola-4,6-dien-24-oate (CHEBI:87748) is a steroid acid anion (CHEBI:50160)
3-oxochola-4,6-dien-24-oate (CHEBI:87748) is conjugate base of 3-oxochola-4,6-dien-24-oic acid (CHEBI:88112)
Incoming Relation(s)
3-oxochola-4,6-dien-24-oic acid (CHEBI:88112) is conjugate acid of 3-oxochola-4,6-dien-24-oate (CHEBI:87748)
IUPAC Name 
3-oxochola-4,6-dien-24-oate
UniProt Name  Source
3-oxochola-4,6-dien-24-oateUniProt
Citations