Structure #1
  Mrv0541 02241212082D          

 39 41  0  0  1  0            999 V2000
   -0.7436   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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  1  0  0  0  0  0  0  0  0  0
    2.1142   -5.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -4.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9721   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866   -5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011   -5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011   -6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -6.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866   -6.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866   -7.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9721   -6.2588    0.0000 C   0  0  0  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
    4.9721   -7.9088    0.0000 C   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
   -1.1280   -6.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -6.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9524   -6.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368   -6.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1611   -6.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -7.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3699   -7.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -7.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6343   -7.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255   -6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8654   -5.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6011   -6.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810   -4.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  1  0  0  0
  4 24  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  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>
FDB000277

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@@H]2C[C@@](O)(C[C@@H](OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)[C@H]2O)C(O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O12/c1-36-19-11-15(3-7-17(19)28)5-9-23(30)38-21-13-27(35,26(33)34)14-22(25(21)32)39-24(31)10-6-16-4-8-18(29)20(12-16)37-2/h3-12,21-22,25,28-29,32,35H,13-14H2,1-2H3,(H,33,34)/b9-5+,10-6+/t21-,22-,25-,27+/m1/s1

> <INCHI_KEY>
MOMSOBSYYRIFOP-FYOODVSHSA-N

> <FORMULA>
C27H28O12

> <MOLECULAR_WEIGHT>
544.504

> <EXACT_MASS>
544.15807636

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
53.95343563187479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.450018428666666

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.566576644396443

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.271224540601231

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6040694695270155

> <JCHEM_POLAR_SURFACE_AREA>
189.28

> <JCHEM_REFRACTIVITY>
135.72879999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.42e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000277

> <GENERIC_NAME>
3,5-Diferuloylquinic acid

$$$$