Marvin  06041313062D          

 10 10  0  0  0  0            999 V2000
    6.2681  -11.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826  -12.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2682  -11.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971  -11.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971  -11.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9827  -10.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4115   -9.8542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4115  -10.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1259  -11.0916    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4115  -12.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  1  3  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  2  0  0  0  0
  2  5  1  0  0  0  0
  5 10  1  0  0  0  0
  6  4  1  0  0  0  0
  3  6  2  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <ID>
CHEBI:30762

> <NAME>
salicylate

> <DEFINITION>
A monohydroxybenzoate that is the conjugate base of salicylic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:15061; CHEBI:26595

> <SYNONYM>
salicylate; Salicylate; sal; o-hydroxybenzoate; 2-hydroxybenzoic acid ion(1-)

> <IUPAC_NAME>
2-hydroxybenzoate

> <FORMULA>
C7H5O3

> <MASS>
137.11280

> <MONOISOTOPIC_MASS>
137.02442

> <CHARGE>
-1

> <SMILES>
Oc1ccccc1C([O-])=O

> <INCHI>
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1

> <INCHIKEY>
YGSDEFSMJLZEOE-UHFFFAOYSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
3605209

> <CAS_REGISTRY_NUMBER>
63-36-5

> <GMELIN_REGISTRY_NUMBER>
3417

> <REAXYS_REGISTRY_NUMBER>
3605209

> <CHEMIDPLUS>
63-36-5

> <KEGG_COMPOUND_ACCESSION>
C00805

> <PUBMED_CITATION>
16669002; 16934829

$$$$