ChEBI
  Marvin  03160614252D          

 22 23  0  0  1  0            999 V2000
    5.7231   -4.7398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7311   -5.5648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4327   -5.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069   -5.9601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0149   -6.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3053   -5.5483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6116   -5.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3278   -4.7412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0214   -4.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956   -4.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020   -4.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -4.3446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617   -4.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8762   -4.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0196   -3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3051   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3051   -4.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0196   -4.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7340   -4.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7340   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906   -4.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617   -5.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  1  0  0  0
  2  1  1  0  0  0  0
  9  1  1  0  0  0  0
  2  3  1  6  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  6  7  1  6  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  1  1  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  2  0  0  0  0
 13 14  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <ID>
CHEBI:16279

> <NAME>
1-O-trans-cinnamoyl-beta-D-glucopyranose

> <DEFINITION>
An O-acyl carbohydrate consisting of ?-D-glucose carrying a O-trans-cinnamoyl group at the anomeric position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10721; CHEBI:11214; CHEBI:12880; CHEBI:27074

> <SYNONYM>
trans-Cinnamoyl beta-D-glucoside; 1-O-trans-Cinnamoyl-beta-D-glucopyranose; 1-O-(trans-cinnamoyl)-beta-D-glucose

> <IUPAC_NAME>
1-O-[(2E)-3-phenylprop-2-enoyl]-beta-D-glucopyranose

> <FORMULA>
C15H18O7

> <MASS>
310.29922

> <MONOISOTOPIC_MASS>
310.10525

> <CHARGE>
0

> <SMILES>
OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI>
InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15+/m1/s1

> <INCHIKEY>
CJGRGYBLAHPYOM-HOLMNUNMSA-N

> <REAXYS_REGISTRY_NUMBER>
7436104

> <KEGG_COMPOUND_ACCESSION>
C04164

> <PUBMED_CITATION>
11330708; 11409967

$$$$