Marvin  11170919132D          

 12 12  0  0  0  0            999 V2000
   13.3890   -9.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3890   -8.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1035   -9.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6746   -9.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1035   -7.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6746   -7.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8178   -9.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6746  -10.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8178   -8.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5323   -9.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2474   -9.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9626   -9.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
M  END
> <ID>
CHEBI:18224

> <NAME>
isoeugenol

> <DEFINITION>
A phenylpropanoid that is an isomer of eugenol in which the allyl substituent is replaced by a prop-1-enyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:14466; CHEBI:6007

> <SYNONYM>
Propenylguaiacol; isoeugenol; Isoeugenol; 4-Propenylguaiacol; 4-Hydroxy-3-methoxypropenylbenzene; 3-Methoxy-4-hydroxypropenylbenzene; 2-Methoxy-4-propenylphenol; 1-Hydroxy-2-methoxy-4-propenylbenzene; 1-Hydroxy-2-methoxy-4-propen-1-ylbenzene

> <IUPAC_NAME>
2-methoxy-4-(prop-1-en-1-yl)phenol

> <FORMULA>
C10H12O2

> <MASS>
164.20110

> <MONOISOTOPIC_MASS>
164.08373

> <CHARGE>
0

> <SMILES>
COc1cc(C=CC)ccc1O

> <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

> <BEILSTEIN_REGISTRY_NUMBER>
1909602

> <CAS_REGISTRY_NUMBER>
97-54-1

> <GMELIN_REGISTRY_NUMBER>
2235523

> <REAXYS_REGISTRY_NUMBER>
1909602

> <CHEMIDPLUS>
97-54-1

> <KEGG_COMPOUND_ACCESSION>
C10469

> <NIST_CHEMISTRY_WEBBOOK>
97-54-1

> <WIKIPEDIA_ACCESSION>
Isoeugenol

> <PUBMED_CITATION>
11033063; 17573874; 17698059; 18416757; 21969073; 21989800; 22613214; 22671430; 22686307; 22827268; 23047101; 23161090; 23281757; 23286982; 23306890; 23391906; 23627552; 29079364; 9084914

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