Ketcher 06302010452D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
    0.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  2  0     0  0
  8 11  1  0     0  0
  8 10  2  0     0  0
 10  2  1  0     0  0
  2  3  2  0     0  0
  1  3  1  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  8  9  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
M  END
> <ID>
CHEBI:17745

> <NAME>
coniferol

> <DEFINITION>
A phenylpropanoid that is one of the main monolignols, produced by the reduction of the carboxy functional group in cinnamic acid and the addition of a hydroxy and a methoxy substituent to the aromatic ring.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:14016; CHEBI:14017; CHEBI:4730; CHEBI:23371; CHEBI:3858

> <SYNONYM>
trans-coniferyl alcohol; trans-coniferol; Coniferyl alcohol; Coniferol; 4-[(1E)-3-hydroxy-1-propenyl]-2-methoxyphenol; 4-(3-hydroxy-1-propenyl)-2-methoxyphenol; 4-(3-Hydroxy-1-propenyl)-2-methoxyphenol; (E)-coniferol

> <IUPAC_NAME>
4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol

> <FORMULA>
C10H12O3

> <MASS>
180.203

> <MONOISOTOPIC_MASS>
180.07864

> <CHARGE>
0

> <SMILES>
C1=C(C(=CC=C1/C=C/CO)O)OC

> <INCHI>
InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+

> <INCHIKEY>
JMFRWRFFLBVWSI-NSCUHMNNSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2048963

> <CAS_REGISTRY_NUMBER>
458-35-5

> <REAXYS_REGISTRY_NUMBER>
2048963

> <CHEMIDPLUS>
458-35-5

> <KEGG_COMPOUND_ACCESSION>
C00590

> <KNAPSACK_ACCESSION>
C00000614

> <METACYC_ACCESSION>
CONIFERYL-ALCOHOL

> <NIST_CHEMISTRY_WEBBOOK>
458-35-5

> <PDBECHEM_ACCESSION>
N7I

> <WIKIPEDIA_ACCESSION>
Coniferyl_alcohol

> <PUBMED_CITATION>
11430982; 11684179; 12676987; 20336005; 21319787; 22851762; 22920542; 23131896; 23159486; 23188459; 23448127; 23624856; 23633600; 23876147; 31629237; 6660881

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