Ketcher 05121511472D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
   17.0071    0.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0058   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8717   -1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7394   -0.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7361    0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8695    0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1400   -1.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6058   -1.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8714   -2.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2748   -0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4704   -0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8665    1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7305    2.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9995    2.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0     0  0
  3  4  2  0     0  0
  4  8  1  0     0  0
  3  9  1  0     0  0
  4  5  1  0     0  0
  7 10  1  0     0  0
  2  3  1  0     0  0
  8 11  1  0     0  0
  5  6  2  0     0  0
  6 12  1  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 12 14  2  0     0  0
M  END
> <ID>
CHEBI:68329

> <NAME>
syringic acid

> <DEFINITION>
A dimethoxybenzene that is 3,5-dimethyl ether derivative of gallic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:9379

> <SYNONYM>
Gallic acid 3,5-dimethyl ether; Cedar acid

> <IUPAC_NAME>
4-hydroxy-3,5-dimethoxybenzoic acid

> <FORMULA>
C9H10O5

> <MASS>
198.17270

> <MONOISOTOPIC_MASS>
198.05282

> <CHARGE>
0

> <SMILES>
COc1cc(cc(OC)c1O)C(O)=O

> <INCHI>
InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)

> <INCHIKEY>
JMSVCTWVEWCHDZ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
530-57-4

> <REAXYS_REGISTRY_NUMBER>
2115262

> <CHEMIDPLUS>
530-57-4

> <KEGG_COMPOUND_ACCESSION>
C10833

> <KNAPSACK_ACCESSION>
C00002674

> <LINCS_ACCESSION>
LSM-19009

> <WIKIPEDIA_ACCESSION>
Syringic_acid

> <PUBMED_CITATION>
21192716; 21261296

$$$$