Mrv1652311131917332D          

 26 27  0  0  0  0            999 V2000
 9994.8591 9995.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4270 9998.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1420 9998.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7119 9998.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7119 9997.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4270 9994.9008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.4284 9997.3764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9992.7139 9996.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.7139 9996.1389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9993.4284 9995.7265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9994.1428 9996.1389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9994.1428 9996.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.9989 9995.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1407 9994.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1393 9993.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9994.8558 9994.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5690 9994.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2848 9994.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9992 9994.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7136 9994.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7137 9995.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9993 9996.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2848 9995.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4282 9996.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4281 9994.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1426 9994.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11  1  1  1  0  0  0
  7  2  1  0  0  0  0
  7  5  1  6  0  0  0
 10  6  1  6  0  0  0
  9 13  1  6  0  0  0
  6 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 19  2  0  0  0  0
 23 18  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 15  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000248

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2[C@H](O)C[C@@](O)(C[C@H]2O)C(O)=O)=C1

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

> <INCHI_KEY>
VTMFDSJJVNQXLT-KSQYBWRXSA-N

> <FORMULA>
C17H20O9

> <MOLECULAR_WEIGHT>
368.3353

> <EXACT_MASS>
368.110732238

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.507349902921455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.12263570199999951

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.86760802384198

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3901613220591775

> <JCHEM_PKA_STRONGEST_BASIC>
-3.246160427306884

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
87.71700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-O-feruloyl-D-quinic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000248

> <GENERIC_NAME>
4-Feruloylquinic acid

$$$$