Ketcher 07012111542D 1   1.00000     0.00000     0

 12 12  0     0  0            999 V2000
   21.3466  -10.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4807  -11.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2125  -11.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4807  -12.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2126  -12.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6148  -12.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6147  -10.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0784  -10.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9443  -11.2669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0784   -9.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3466  -12.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7454  -11.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
 11  4  1  0     0  0
 11  5  2  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  8  1  0     0  0
 10  8  2  0     0  0
  7 12  1  0     0  0
M  END
> <ID>
CHEBI:18346

> <NAME>
vanillin

> <DEFINITION>
A member of the class of benzaldehydes carrying methoxy and hydroxy substituents at positions 3 and 4 respectively.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1842; CHEBI:48387; CHEBI:15302; CHEBI:20380

> <SYNONYM>
vanillin; Vanillin; vanillic aldehyde; Vanillaldehyde; vanillaldehyde; vaniline; p-vanillin; p-hydroxy-m-methoxybenzaldehyde; methylprotocatechuic aldehyde; 4-hydroxy-m-anisaldehyde; 4-Hydroxy-3-methoxybenzaldehyde; 4-hydroxy-3-methoxybenzaldehyde; 4-Hydroxy-3-methoxy-benzaldehyde; 4-formyl-2-methoxyphenol; 3-methoxy-4-hydroxybenzaldehyde

> <IUPAC_NAME>
4-hydroxy-3-methoxybenzaldehyde

> <FORMULA>
C8H8O3

> <MASS>
152.149

> <MONOISOTOPIC_MASS>
152.04734

> <CHARGE>
0

> <SMILES>
[H]C(=O)C1=CC(OC)=C(O)C=C1

> <INCHI>
InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

> <INCHIKEY>
MWOOGOJBHIARFG-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
472792

> <CAS_REGISTRY_NUMBER>
121-33-5

> <GMELIN_REGISTRY_NUMBER>
3596

> <CHEMIDPLUS>
121-33-5

> <KEGG_COMPOUND_ACCESSION>
C00755

> <KEGG_DRUG_ACCESSION>
D00091

> <KNAPSACK_ACCESSION>
C00029531

> <METACYC_ACCESSION>
VANILLIN

> <NIST_CHEMISTRY_WEBBOOK>
121-33-5

> <PDBECHEM_ACCESSION>
V55

> <WIKIPEDIA_ACCESSION>
Vanillin

> <PUBMED_CENTRAL_CITATION>
PMC7790484; PMC8235570

> <PUBMED_CITATION>
18479250; 19238838; 19812218; 21417387; 21542597; 21846089; 22308371; 29950589; 31661600; 33477040; 33938405; 34013088; 34035660

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