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CHEBI:193213 - 4-Oxoisotretinoin

Default Structure
ChEBI IDCHEBI:193213
ChEBI Name4-Oxoisotretinoin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H26O3
Net Charge0
Average Mass314.425
Monoisotopic Mass314.18819
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1=O
InChIInChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13-
InChIKeyGGCUJPCCTQNTJF-FAOQNJJDSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) feces (BTO:0000440) MetaboLights (MTBLS5335)
ChEBI Ontology
Outgoing Relation(s)
4-Oxoisotretinoin (CHEBI:193213) is a retinoid (CHEBI:26537)
IUPAC Name 
(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
Manual XrefsDatabases
4941675ChemSpider
Registry NumbersSources
CAS:71748-58-8ChemIDplus