6148082
  CDK     0208191035

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.2364   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -3.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943    3.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    3.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    3.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0 
  1 14  1  0  0  0  0 
  2 14  1  0  0  0  0 
  2 16  1  0  0  0  0 
  3 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
  6 15  1  0  0  0  0 
  7 17  1  0  0  0  0 
  8 24  1  0  0  0  0 
  9 24  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
M  END
> <ID>
CHEBI:143038

> <NAME>
Glucocaffeic acid

> <STAR>
2

> <FORMULA>
C15H18O9

> <MASS>
342.299

> <MONOISOTOPIC_MASS>
342.09508

> <CHARGE>
0

> <SMILES>
O1C(C(O)C(O)C(O)C1OC2=C(O)C=C(C=C2)/C=C/C(O)=O)CO

> <INCHI>
InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+

> <INCHIKEY>
OHEYCHKLBCPRLZ-DUXPYHPUSA-N

> <PUBMED_CITATION>
30558273

$$$$