CHEBI:86940 - simulanol

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name simulanol
ChEBI ID CHEBI:86940
Definition A guaiacyl lignin that is found in Arabidopsis thaliana.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:91186
Supplier Information
Download Molfile XML SDF
Formula C21H24O7
Net Charge 0
Average Mass 388.412
Monoisotopic Mass 388.15220
InChI InChI=1S/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3/b5-4+
InChIKey SGRRPSBKBJVKJE-SNAWJCMRSA-N
SMILES C=12OC(C(C1C=C(C=C2OC)/C=C/CO)CO)C3=CC(=C(C(=C3)OC)O)OC
Metabolite of Species Details
Arabidopsis thaliana (NCBI:txid3702) Found in root (BTO:0001188). See: PubMed
Arabidopsis thaliana (NCBI:txid3702) Found in root (BTO:0001188). See: MetaboLights Study
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
(via guaiacyl lignin )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing simulanol (CHEBI:86940) has functional parent coniferol (CHEBI:17745)
simulanol (CHEBI:86940) has functional parent sinapyl alcohol (CHEBI:28813)
simulanol (CHEBI:86940) has role plant metabolite (CHEBI:76924)
simulanol (CHEBI:86940) is a 1-benzofurans (CHEBI:38830)
simulanol (CHEBI:86940) is a dimethoxybenzene (CHEBI:51681)
simulanol (CHEBI:86940) is a guaiacyl lignin (CHEBI:64475)
simulanol (CHEBI:86940) is a phenols (CHEBI:33853)
simulanol (CHEBI:86940) is a primary alcohol (CHEBI:15734)
IUPAC Name
4-{3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl}-2,6-dimethoxyphenol
Synonyms Sources
5'-methoxydehydrodiconiferyl alcohol ChEBI
S(8-5)G ChEBI
Last Modified
06 July 2016