Ketcher 06192014042D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
   10.7508  -28.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1527  -27.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187  -28.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7508  -24.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7508  -27.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8847  -27.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187  -27.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6168  -27.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8847  -26.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7508  -25.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6168  -26.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2867  -27.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4207  -27.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547  -27.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4207  -26.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6886  -27.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5547  -25.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6886  -26.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0     0  0
  2  7  1  0     0  0
  3  7  2  0     0  0
  4 10  1  0     0  0
  5  6  2  0     0  0
  5  8  1  0     0  0
  6  7  1  0     0  0
  6  9  1  0     0  0
  8 11  2  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
  2 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 13 15  2  0     0  0
 14 16  2  0     0  0
 15 17  1  0     0  0
 16 18  1  0     0  0
 17 18  2  0     0  0
M  END
> <ID>
CHEBI:155896

> <NAME>
benzyl 2,5-dihydroxybenzoate

> <DEFINITION>
A benzoate ester resulting from the formal condensation of the carboxy group of 2,5-dihydroxybenzoic acid with the hydroxy group of phenylmethanol.

> <STAR>
3

> <SYNONYM>
trichocarpinene; trichocarpigenin; phenylmethyl 2,5-dihydroxybenzoate; benzyl gentisate; 2,5-dihydroxybenzoic acid benzyl ester

> <IUPAC_NAME>
benzyl 2,5-dihydroxybenzoate

> <FORMULA>
C14H12O4

> <MASS>
244.246

> <MONOISOTOPIC_MASS>
244.07356

> <CHARGE>
0

> <SMILES>
OC1=C(C(OCC=2C=CC=CC2)=O)C=C(O)C=C1

> <INCHI>
InChI=1S/C14H12O4/c15-11-6-7-13(16)12(8-11)14(17)18-9-10-4-2-1-3-5-10/h1-8,15-16H,9H2

> <INCHIKEY>
LRYANVPYFCKCCR-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
21782-87-6

> <PUBMED_CITATION>
28901069

$$$$