CHEBI:50172 - acitretin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name acitretin
ChEBI ID CHEBI:50172
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C21H26O3
Net Charge 0
Average Mass 326.42934
Monoisotopic Mass 326.18819
InChI InChI=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)
InChIKey IHUNBGSDBOWDMA-UHFFFAOYSA-N
SMILES [H]C(=CC(C)=CC(O)=O)C=C(C)C=C([H])c1c(C)cc(OC)c(C)c1C
ChEBI Ontology
Outgoing acitretin (CHEBI:50172) is a retinoid (CHEBI:26537)
Incoming 2Z,4Z-acitretin (CHEBI:50175) is a acitretin (CHEBI:50172)
2Z-acitretin (CHEBI:50174) is a acitretin (CHEBI:50172)
all-trans-acitretin (CHEBI:50173) is a acitretin (CHEBI:50172)
IUPAC Name
9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
Manual Xref Database
LSM-5713 LINCS
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Registry Numbers Types Sources
15057225 Reaxys Registry Number Reaxys
54757-46-9 CAS Registry Number ChemIDplus
Last Modified
25 February 2016