1-Sinapoyl-2,2'-diferuloylgentiobiose.mol
  Mrv2104 06072104232D          

 64 68  0  0  1  0            999 V2000
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   10.7171   -0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -4.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB000515

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(\C=C\C(=O)OC2C(OC(=O)\C=C\C3=CC(OC)=C(O)C(OC)=C3)OC(COC3OC(CO)C(O)C(O)C3OC(=O)\C=C\C3=CC(OC)=C(O)C=C3)C(O)C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O21/c1-55-26-15-21(5-10-24(26)45)7-12-32(47)62-40-38(53)36(51)30(19-44)60-42(40)59-20-31-37(52)39(54)41(63-33(48)13-8-22-6-11-25(46)27(16-22)56-2)43(61-31)64-34(49)14-9-23-17-28(57-3)35(50)29(18-23)58-4/h5-18,30-31,36-46,50-54H,19-20H2,1-4H3/b12-7+,13-8+,14-9+

> <INCHI_KEY>
JULNRMTUIWVSQY-BHTVJVQFSA-N

> <FORMULA>
C43H48O21

> <MOLECULAR_WEIGHT>
900.836

> <EXACT_MASS>
900.268808566

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.011876080256449798

> <JCHEM_AVERAGE_POLARIZABILITY>
88.1354034747874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.856916262666665

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.696106671773913

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.104369865528588

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084069384999

> <JCHEM_POLAR_SURFACE_AREA>
305.34999999999997

> <JCHEM_REFRACTIVITY>
218.83530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.88e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$