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CHEBI:88112 - 3-oxochola-4,6-dien-24-oic acid

ChEBI IDCHEBI:88112
ChEBI Name3-oxochola-4,6-dien-24-oic acid
Stars
DefinitionA 3-oxo Δ4-steroid that is the 3-oxo derivative of chola-4,6-dien-24-oic acid.
Last Modified6 October 2015
SubmitterSteve
DownloadsMolfile
FormulaC24H34O3
Net Charge0
Average Mass370.533
Monoisotopic Mass370.25079
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)/t15-,18+,19-,20+,21+,23+,24-/m1/s1
InChIKeyCREVIXFSUWYGRJ-IHMUCKAYSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (8808760)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
3-oxochola-4,6-dien-24-oic acid (CHEBI:88112) has functional parent chola-4,6-dien-24-oic acid (CHEBI:49277)
3-oxochola-4,6-dien-24-oic acid (CHEBI:88112) has role human metabolite (CHEBI:77746)
3-oxochola-4,6-dien-24-oic acid (CHEBI:88112) is a 3-oxo-Δ4 steroid (CHEBI:47909)
3-oxochola-4,6-dien-24-oic acid (CHEBI:88112) is a bile acid (CHEBI:3098)
3-oxochola-4,6-dien-24-oic acid (CHEBI:88112) is conjugate acid of 3-oxochola-4,6-dien-24-oate (CHEBI:87748)
Incoming Relation(s)
3-oxochola-4,6-dien-24-oate (CHEBI:87748) is conjugate base of 3-oxochola-4,6-dien-24-oic acid (CHEBI:88112)
IUPAC Name 
3-oxochola-4,6-dien-24-oic acid
Synonym  Source
3-Oxo-4,6-choladienoic acidHMDB
Manual XrefsDatabases
LMST04010235LIPID MAPS
HMDB0000476HMDB
Registry NumbersSources
Reaxys:4269971Reaxys
CAS:88179-71-9HMDB
Citations