Structure #1
  Mrv0541 02241212082D          

 39 41  0  0  1  0            999 V2000
   -0.0292   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0292   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -3.7838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3998   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -5.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6853   -5.4338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2156   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -2.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -3.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -3.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -6.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912   -6.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161   -6.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -7.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -8.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -9.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650   -9.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459  -10.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790  -10.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982  -11.2486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -9.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -9.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1659   -9.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158   -9.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582   -4.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306   -6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7450   -6.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161   -6.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161   -7.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 26  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
  5 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 38  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000276

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@@H]2C[C@](O)(C[C@@H](O)[C@@H]2OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)C(O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O12/c1-36-20-11-15(3-7-17(20)28)5-9-23(31)38-22-14-27(35,26(33)34)13-19(30)25(22)39-24(32)10-6-16-4-8-18(29)21(12-16)37-2/h3-12,19,22,25,28-30,35H,13-14H2,1-2H3,(H,33,34)/b9-5+,10-6+/t19-,22-,25+,27-/m1/s1

> <INCHI_KEY>
WCIDSNIXNCYSPH-HPMQQOSDSA-N

> <FORMULA>
C27H28O12

> <MOLECULAR_WEIGHT>
544.504

> <EXACT_MASS>
544.15807636

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
53.7516058570631

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.450018428666666

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.566663209427858

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.308323347044816

> <JCHEM_PKA_STRONGEST_BASIC>
-3.246879196378373

> <JCHEM_POLAR_SURFACE_AREA>
189.27999999999997

> <JCHEM_REFRACTIVITY>
135.72879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000276

> <GENERIC_NAME>
3,4-Diferuloylquinic acid

$$$$