3,4-Diferuloylquinic acid
  Mrv2104 06072104232D          

 39 41  0  0  1  0            999 V2000
    2.1434   -6.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -5.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.8324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.7199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -4.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -4.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -4.5639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -6.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 13 21  1  0  0  0  0
 22  7  1  0  0  0  0
 22  1  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 28 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
  1  2  1  0  0  0  0
  4 35  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
 22 23  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000526

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(\C=C\C(=O)OC2CC(O)(CC(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=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+

> <INCHI_KEY>
WCIDSNIXNCYSPH-NXZHAISVSA-N

> <FORMULA>
C27H28O12

> <MOLECULAR_WEIGHT>
544.509

> <EXACT_MASS>
544.158076342

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.003856411152

> <JCHEM_AVERAGE_POLARIZABILITY>
53.00739030860482

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.566663209427858

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.308323347044816

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2468791963783734

> <JCHEM_POLAR_SURFACE_AREA>
189.27999999999997

> <JCHEM_REFRACTIVITY>
135.7288

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$