Mrv0541 12041310362D          

 23 24  0  0  1  0            999 V2000
   14.4642   -8.7075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7498   -9.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4642   -7.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1787   -9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0352   -8.7075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7498   -9.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7498   -7.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8932   -8.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0352   -7.8825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3208   -9.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7498   -6.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6077   -9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3208   -7.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3221   -8.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6077   -9.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0366   -9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7511   -8.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7511   -7.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4656   -9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4656   -7.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1801   -8.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1801   -7.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8945   -7.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7  9  1  0  0  0  0
  7 11  1  1  0  0  0
  8 12  1  0  0  0  0
  9 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <ID>
CHEBI:76092

> <NAME>
6-O-(trans-4-coumaroyl)-alpha-D-glucopyranose

> <DEFINITION>
An O-acyl carbohydrate that is α-D-glucose bearing a trans-4-coumaroyl substituent at position 6.

> <STAR>
3

> <SYNONYM>
6-O-(trans-4-coumaroyl)-alpha-D-glucose; 6-(trans-4-coumaroyl)-alpha-D-glucose

> <IUPAC_NAME>
6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-alpha-D-glucopyranose

> <FORMULA>
C15H18O8

> <MASS>
326.29860

> <MONOISOTOPIC_MASS>
326.10017

> <CHARGE>
0

> <SMILES>
O[C@H]1O[C@H](COC(=O)\C=C\c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI>
InChI=1S/C15H18O8/c16-9-4-1-8(2-5-9)3-6-11(17)22-7-10-12(18)13(19)14(20)15(21)23-10/h1-6,10,12-16,18-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1

> <INCHIKEY>
GKUSDFCBGXFHIL-QVLXMGEUSA-N

> <REAXYS_REGISTRY_NUMBER>
9151854

$$$$