ChEBI


 11 11  0  0  0  0  0  0  0  0  1 V2000
    9.3778   -5.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3778   -4.2784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2074   -6.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5216   -6.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636   -5.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2074   -7.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198   -6.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636   -8.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9198   -7.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494   -8.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494   -9.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <ID>
CHEBI:40813

> <NAME>
4-methoxybenzoic acid

> <DEFINITION>
A methoxybenzoic acid substituted with a methoxy group at position C-4.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:40807; CHEBI:1889

> <SYNONYM>
p-methoxybenzoic acid; p-anisic acid; draconic acid; anisic acid; 4-METHOXYBENZOIC ACID; 4-Methoxybenzoic acid; 4-Anisic acid

> <IUPAC_NAME>
4-methoxybenzoic acid

> <FORMULA>
C8H8O3

> <MASS>
152.14732

> <MONOISOTOPIC_MASS>
152.04734

> <CHARGE>
0

> <SMILES>
COc1ccc(cc1)C(O)=O

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

> <INCHIKEY>
ZEYHEAKUIGZSGI-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
508910

> <CAS_REGISTRY_NUMBER>
100-09-4

> <GMELIN_REGISTRY_NUMBER>
3499

> <REAXYS_REGISTRY_NUMBER>
508910

> <CHEMIDPLUS>
1335-08-6

> <DRUGBANK_ACCESSION>
DB02795

> <KEGG_COMPOUND_ACCESSION>
C02519

> <KNAPSACK_ACCESSION>
C00029536

> <METACYC_ACCESSION>
CPD-1076

> <NIST_CHEMISTRY_WEBBOOK>
100-09-4

> <PDBECHEM_ACCESSION>
ANN

> <WIKIPEDIA_ACCESSION>
P-Anisic_acid

> <PUBMED_CITATION>
21443171; 21619045; 21848266; 22770225

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