Mrv0541 02041412142D          

 13 13  0  0  0  0            999 V2000
    8.2610   -6.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2610   -5.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465   -6.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9755   -6.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9755   -4.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465   -4.9784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900   -6.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900   -5.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4044   -4.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1189   -5.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465   -4.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8334   -4.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8334   -4.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7  8  2  0  0  0  0
  6 11  1  0  0  0  0
  1  2  1  0  0  0  0
 10 12  1  0  0  0  0
  1  3  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <ID>
CHEBI:16547

> <NAME>
coniferyl aldehyde

> <DEFINITION>
A member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and a methoxy group at position 3.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:23372; CHEBI:3859; CHEBI:14018

> <SYNONYM>
Ferulaldehyde; Coniferyl aldehyde; Coniferaldehyde; 4-hydroxy-3-methoxycinnamaldehyde; 4-Hydroxy-3-methoxycinnamaldehyde; (E)-coniferaldehyde

> <IUPAC_NAME>
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal

> <FORMULA>
C10H10O3; C10H10O3

> <MASS>
178.18460

> <MONOISOTOPIC_MASS>
178.06299

> <CHARGE>
0

> <SMILES>
COc1cc(\C=C\C=O)ccc1O

> <INCHI>
InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+

> <INCHIKEY>
DKZBBWMURDFHNE-NSCUHMNNSA-N

> <CAS_REGISTRY_NUMBER>
458-36-6

> <REAXYS_REGISTRY_NUMBER>
2048208

> <CHEMIDPLUS>
458-36-6

> <KEGG_COMPOUND_ACCESSION>
C02666

> <KNAPSACK_ACCESSION>
C00002728

> <METACYC_ACCESSION>
CONIFERYL-ALDEHYDE

> <WIKIPEDIA_ACCESSION>
Coniferyl_aldehyde

> <PUBMED_CITATION>
22034160; 22466741; 23302528; 23725839; 24010325

$$$$