1,2-Diferuloylgentiobiose
  Mrv2104 06072104232D          

 49 52  0  0  1  0            999 V2000
   12.2189   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2189   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9334   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5044   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5044   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7900   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0755   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3610   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6466   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9321   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9321   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5031   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5031   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7887   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7887   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9321   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5031   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5031   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7887  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6466  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6466  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3610   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0755  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2189   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2189   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9334   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6479   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9334   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6479   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  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
 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
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 16 24  1  0  0  0  0
 25 10  1  0  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
 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  2  0  0  0  0
 31 37  1  0  0  0  0
 38 25  1  0  0  0  0
 40 38  1  0  0  0  0
 40  8  1  0  0  0  0
 42  5  1  0  0  0  0
 44 42  1  0  0  0  0
 46 44  1  0  0  0  0
 46  1  1  0  0  0  0
 46 47  1  0  0  0  0
  1  2  1  0  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
  8  7  1  0  0  0  0
 40 41  1  0  0  0  0
 38 39  1  0  0  0  0
 25 26  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
 33 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000509

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(\C=C\C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O17/c1-43-19-11-15(3-7-17(19)34)5-9-23(36)48-30-28(41)26(39)22(14-45-31-29(42)27(40)25(38)21(13-33)46-31)47-32(30)49-24(37)10-6-16-4-8-18(35)20(12-16)44-2/h3-12,21-22,25-35,38-42H,13-14H2,1-2H3/b9-5+,10-6+

> <INCHI_KEY>
DTGPXHDRUSYIIK-NXZHAISVSA-N

> <FORMULA>
C32H38O17

> <MOLECULAR_WEIGHT>
694.639

> <EXACT_MASS>
694.210899764

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004088490287304768

> <JCHEM_AVERAGE_POLARIZABILITY>
66.97613752934463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.4419333976666669

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.164706502379005

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.5652317815449

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
260.59

> <JCHEM_REFRACTIVITY>
164.36030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$