ChEBI


 23 24  0  0  1  0  0  0  0  0  1 V2000
   13.6486   -7.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2968   -7.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9899   -7.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6486   -8.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9451   -7.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3417   -7.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9899   -8.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3003   -8.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6037   -7.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9451   -8.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3417   -8.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6934   -7.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9899   -9.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2520   -7.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6072   -6.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6037   -8.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6899   -8.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6934   -6.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2520   -8.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9589   -6.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9589   -5.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3106   -5.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6106   -5.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  7 11  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
> <ID>
CHEBI:17531

> <NAME>
trans-beta-D-glucosyl-2-hydroxycinnamic acid

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10736; CHEBI:12877; CHEBI:27071

> <SYNONYM>
trans-beta-D-Glucosyl-2-hydroxycinnamate; trans-beta-D-glucosyl-2-hydroxycinnamate; beta-D-Glucosyl-2-coumarate; (2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]acrylic acid

> <IUPAC_NAME>
(2E)-3-[2-(beta-D-glucopyranosyloxy)phenyl]prop-2-enoic acid

> <FORMULA>
C15H18O8

> <MASS>
326.29862

> <MONOISOTOPIC_MASS>
326.10017

> <CHARGE>
0

> <SMILES>
OC[C@H]1O[C@@H](Oc2ccccc2\C=C\C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O

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

> <INCHIKEY>
GVRIYIMNJGULCZ-ZMKUSUEASA-N

> <KEGG_COMPOUND_ACCESSION>
C05158

$$$$