Mrv1652309272007282D          

 25 26  0  0  1  0            999 V2000
   16.9133  -14.7737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6278  -15.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6278  -16.0047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9133  -16.4170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1987  -16.0047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1987  -15.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3425  -16.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0570  -16.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7605  -16.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4751  -16.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0570  -15.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1897  -16.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9043  -16.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1897  -17.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6188  -16.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9043  -17.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6188  -17.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3337  -17.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3256  -14.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9133  -17.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4839  -16.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5009  -14.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9133  -13.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6765  -14.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9043  -18.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
  1 19  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  3  7  1  1  0  0  0
  5  4  1  0  0  0  0
  4 20  1  6  0  0  0
  6  5  1  0  0  0  0
  5 21  1  6  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  8  2  0  0  0  0
 10  9  2  0  0  0  0
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 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002582

> <DATABASE_NAME>
foodb

> <SMILES>
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1

> <INCHI_KEY>
CWVRJTMFETXNAD-JUHZACGLSA-N

> <FORMULA>
C16H18O9

> <MOLECULAR_WEIGHT>
354.3087

> <EXACT_MASS>
354.095082174

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.416314108940696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-0.26852975799999984

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.20854914523281

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3338531471838464

> <JCHEM_PKA_STRONGEST_BASIC>
-3.231823980915407

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
83.23470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorogenic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002582

> <GENERIC_NAME>
Chlorogenic acid

$$$$