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CHEBI:50172 - acitretin

Default Structure
ChEBI IDCHEBI:50172
ChEBI Nameacitretin
Stars
DefinitionA retinoid that consists of 3,7-dimethylnona-2,4,6,8-tetraenoic acid having a 4-methoxy-2,3,6-trimethylphenyl group attached at position 9.
Last Modified25 February 2016
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC21H26O3
Net Charge0
Average Mass326.436
Monoisotopic Mass326.18819
SMILES[H]C(=CC(C)=CC(=O)O)C=C(C)C=C([H])c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)
InChIKeyIHUNBGSDBOWDMA-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
acitretin (CHEBI:50172) is a retinoid (CHEBI:26537)
Incoming Relation(s)
all-trans-acitretin (CHEBI:50173) is a acitretin (CHEBI:50172)
2Z-acitretin (CHEBI:50174) is a acitretin (CHEBI:50172)
2Z,4Z-acitretin (CHEBI:50175) is a acitretin (CHEBI:50172)
IUPAC Name 
9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
Manual XrefsDatabases
LSM-5713LINCS
Registry NumbersSources
Reaxys:15057225Reaxys
CAS:54757-46-9ChemIDplus