ACD/Labs07142216063D

 26 27  0  0  1  0  0  0  0  0  1 V2000
   22.0107   -9.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1621  -11.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1621  -10.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8592  -10.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0108  -12.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8695   -8.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8594  -11.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3135  -12.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4648  -11.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6132  -12.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9156   -8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7645  -11.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7642   -7.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9157   -9.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4116   -7.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4633  -10.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7644  -10.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6128   -8.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1601   -8.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0131  -13.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1736   -8.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7102  -12.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6130   -9.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0669   -7.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7663   -6.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0669   -6.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  1  6  1  1  0  0  0
  7  4  1  0  0  0  0
  2  8  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 14  2  0  0  0  0
 12 10  2  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 15  6  2  0  0  0  0
 16  9  2  0  0  0  0
 17 12  1  0  0  0  0
 18 23  1  0  0  0  0
  1 19  1  6  0  0  0
  5 20  1  6  0  0  0
 21  6  1  0  0  0  0
  7 22  1  6  0  0  0
 23 17  2  0  0  0  0
 24 11  1  0  0  0  0
 25 13  1  0  0  0  0
 26 24  1  0  0  0  0
  5  7  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <ID>
CHEBI:176886

> <NAME>
cis-3-O-feruloylquinic acid

> <STAR>
2

> <FORMULA>
C17H20O9

> <MASS>
368.338

> <MONOISOTOPIC_MASS>
368.11073

> <CHARGE>
0

> <SMILES>
COC1=CC(\C=C/C(=O)OC2CC(O)(CC(O)C2O)C(O)=O)=CC=C1O

> <INCHI>
InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3-/t11-,13-,15-,17+/m1/s1

> <INCHIKEY>
RAGZUCNPTLULOL-VPGMDQGHSA-N

$$$$