Ketcher 06022111442D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
   -2.1804  -13.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467  -14.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9136  -13.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9158  -12.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439  -12.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804  -12.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122  -12.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111  -11.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473  -12.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815  -12.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7779  -14.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439  -15.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817  -11.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6445  -13.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770  -15.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0     0  0
  7  9  1  0     0  0
  6  7  1  0     0  0
  4  5  1  0     0  0
  4 10  1  0     0  0
  2  3  1  0     0  0
  3 11  1  0     0  0
  5  6  2  0     0  0
  2 12  1  0     0  0
  6  1  1  0     0  0
 10 13  1  0     0  0
  1  2  2  0     0  0
 11 14  1  0     0  0
  3  4  2  0     0  0
 12 15  1  0     0  0
M  END
> <ID>
CHEBI:454991

> <NAME>
3,4,5-trimethoxybenzoic acid

> <DEFINITION>
A benzoic acid derivative carrying 3-, 4- and 5-methoxy substituents.

> <STAR>
3

> <SYNONYM>
Trimethylgallic acid; Tri-O-methylgallic acid; Gallic acid trimethyl ether; Eudesmic acid; 5-methoxy-veratric acid

> <IUPAC_NAME>
3,4,5-trimethoxybenzoic acid

> <FORMULA>
C10H12O5

> <MASS>
212.201

> <MONOISOTOPIC_MASS>
212.06847

> <CHARGE>
0

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(O)=O

> <INCHI>
InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)

> <INCHIKEY>
SJSOFNCYXJUNBT-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
884655

> <CAS_REGISTRY_NUMBER>
118-41-2

> <REAXYS_REGISTRY_NUMBER>
884655

> <CHEMIDPLUS>
118-41-2

> <KNAPSACK_ACCESSION>
C00029476

> <LINCS_ACCESSION>
LSM-2347

> <NIST_CHEMISTRY_WEBBOOK>
118-41-2

> <PDBECHEM_ACCESSION>
H5A

> <WIKIPEDIA_ACCESSION>
Eudesmic_acid

> <PUBMED_CITATION>
16679051; 21417387; 29877794; 30599; 31128148; 33648406; 33660910; 3377143

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