CHEBI:18224 - isoeugenol

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ChEBI Name isoeugenol
ChEBI ID CHEBI:18224
Definition A phenylpropanoid that is an isomer of eugenol in which the allyl substituent is replaced by a prop-1-enyl group.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:14466, CHEBI:6007
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Formula C10H12O2
Net Charge 0
Average Mass 164.20110
Monoisotopic Mass 164.084
InChI InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3
InChIKey BJIOGJUNALELMI-UHFFFAOYSA-N
SMILES COc1cc(C=CC)ccc1O
Roles Classification
Biological Role(s): allergen
A chemical compound which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.
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ChEBI Ontology
Outgoing isoeugenol (CHEBI:18224) has functional parent guaiacol (CHEBI:28591)
isoeugenol (CHEBI:18224) has role allergen (CHEBI:50904)
isoeugenol (CHEBI:18224) is a phenylpropanoid (CHEBI:26004)
Incoming 3-methylisoeugenol (CHEBI:59083) has functional parent isoeugenol (CHEBI:18224)
5-methylisoeugenol (CHEBI:59078) has functional parent isoeugenol (CHEBI:18224)
6-methylisoeugenol (CHEBI:59077) has functional parent isoeugenol (CHEBI:18224)
isoeugenol sulfate (CHEBI:133594) has functional parent isoeugenol (CHEBI:18224)
cis-isoeugenol (CHEBI:50543) is a isoeugenol (CHEBI:18224)
trans-isoeugenol (CHEBI:50545) is a isoeugenol (CHEBI:18224)
IUPAC Name
2-methoxy-4-(prop-1-en-1-yl)phenol
Synonyms Sources
1-Hydroxy-2-methoxy-4-propen-1-ylbenzene ChemIDplus
1-Hydroxy-2-methoxy-4-propenylbenzene NIST Chemistry WebBook
2-Methoxy-4-propenylphenol ChemIDplus
3-Methoxy-4-hydroxypropenylbenzene NIST Chemistry WebBook
4-Hydroxy-3-methoxypropenylbenzene NIST Chemistry WebBook
4-Propenylguaiacol ChemIDplus
Isoeugenol KEGG COMPOUND
isoeugenol UniProt
Propenylguaiacol NIST Chemistry WebBook
Database Links Databases
C10469 KEGG COMPOUND
Isoeugenol Wikipedia
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Registry Numbers Types Sources
1909602 Beilstein Registry Number Beilstein
1909602 Reaxys Registry Number Reaxys
2235523 Gmelin Registry Number Gmelin
97-54-1 CAS Registry Number KEGG COMPOUND
97-54-1 CAS Registry Number NIST Chemistry WebBook
97-54-1 CAS Registry Number ChemIDplus
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Last Modified
04 October 2016