ChEBI


 12 12  0  0  0  0  0  0  0  0  1 V2000
    9.9380   -4.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942   -4.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504   -4.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504   -6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942   -6.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9380   -6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1084   -4.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1084   -2.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2522   -4.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800   -4.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800   -6.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942   -8.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
  1  7  1  0  0  0  0
  9  7  1  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  6  2  0  0  0  0
  4  3  2  0  0  0  0
 10  3  1  0  0  0  0
  4  5  1  0  0  0  0
 12  5  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
> <ID>
CHEBI:30778

> <NAME>
gallic acid

> <DEFINITION>
A trihydroxybenzoic acid in which the hydroxy groups are at positions 3, 4, and 5.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:5268; CHEBI:24180

> <SYNONYM>
Pyrogallol-5-carboxylic acid; Gallic acid; 3,4,5-Trihydroxybenzoic acid; 3,4,5-trihydroxybenzoic acid

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

> <FORMULA>
C7H6O5

> <MASS>
170.11954

> <MONOISOTOPIC_MASS>
170.02152

> <CHARGE>
0

> <SMILES>
OC(=O)c1cc(O)c(O)c(O)c1

> <INCHI>
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)

> <INCHIKEY>
LNTHITQWFMADLM-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2050274

> <CAS_REGISTRY_NUMBER>
149-91-7

> <GMELIN_REGISTRY_NUMBER>
27336

> <REAXYS_REGISTRY_NUMBER>
2050274

> <CHEMIDPLUS>
149-91-7

> <KEGG_COMPOUND_ACCESSION>
C01424

> <KNAPSACK_ACCESSION>
C00002647

> <LINCS_ACCESSION>
LSM-37191

> <METACYC_ACCESSION>
CPD-183

> <NIST_CHEMISTRY_WEBBOOK>
149-91-7

> <WIKIPEDIA_ACCESSION>
Gallic_acid

> <PUBMED_CITATION>
11032918; 14598907; 17426744; 18314336; 19812218; 20441561; 21805983; 24010549; 24342507

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