Ketcher 07271511592D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
   15.3466   -4.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3467   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7485   -3.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6145   -3.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6145   -1.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1504   -1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7485   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0164   -2.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4806   -3.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4806   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8825   -1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844   -2.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0164   -3.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8825   -0.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3466   -3.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3467   -1.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0     0  0
  2 16  1  0     0  0
  3  4  2  0     0  0
  3  7  1  0     0  0
  4  9  1  0     0  0
  5  7  2  0     0  0
  5 10  1  0     0  0
  6  8  1  0     0  0
  6 12  1  0     0  0
  7 11  1  0     0  0
  8 11  1  0     0  0
  8 13  1  0     0  0
  9 10  2  0     0  0
  9 15  1  0     0  0
 10 16  1  0     0  0
 11 14  1  0     0  0
M  END
> <ID>
CHEBI:86962

> <NAME>
veratryl glycerol

> <DEFINITION>
A trial that is glycerol substituted by a 3,4-dimethoxyphenyl group at position 1.

> <STAR>
3

> <IUPAC_NAME>
1-(3,4-dimethoxyphenyl)propane-1,2,3-triol

> <FORMULA>
C11H16O5

> <MASS>
228.24170

> <MONOISOTOPIC_MASS>
228.09977

> <CHARGE>
0

> <SMILES>
COc1ccc(cc1OC)C(O)C(O)CO

> <INCHI>
InChI=1S/C11H16O5/c1-15-9-4-3-7(5-10(9)16-2)11(14)8(13)6-12/h3-5,8,11-14H,6H2,1-2H3

> <INCHIKEY>
NHELEQGRSPWRNT-UHFFFAOYSA-N

$$$$