Mrv2104 06072104352D          

 42 45  0  0  1  0            999 V2000
    9.4850  -12.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1994  -12.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9139  -12.6467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9139  -13.4717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1994  -13.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4850  -13.4717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7705  -13.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1994  -14.7091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7705  -12.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7705  -11.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6283  -13.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0572   -8.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0572   -9.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3428  -10.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6283   -9.7592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6283   -8.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3428   -8.5218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3428   -7.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9139   -8.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9139  -10.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7717   -8.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4861   -8.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7717  -12.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0572  -11.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0572  -12.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3428  -10.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3428  -12.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6283  -11.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6283  -12.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6295  -10.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6295  -10.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9151   -9.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9151  -11.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2006  -10.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2006  -10.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4861  -11.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4861  -12.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7717  -13.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7717  -10.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9139  -10.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3440   -9.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3428  -13.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  6  0  0  0
  2  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  1  6  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
  4 11  1  0  0  0  0
 13 12  1  0  0  0  0
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 15 16  1  6  0  0  0
 13 14  1  0  0  0  0
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 22 21  1  0  0  0  0
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 23 25  1  0  0  0  0
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 35 34  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 23 38  2  0  0  0  0
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 28 40  1  0  0  0  0
 14 26  1  0  0  0  0
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  3 29  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002019

> <DATABASE_NAME>
phytohub

> <SMILES>
OCC1O[C@H]([C@H](O)C(O)[C@@H]1O)C1=C(O)C(C(=O)CCC2=CC=C(O)C=C2)=C(O)C([C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O15/c28-7-12-17(32)22(37)24(39)26(41-12)15-19(34)14(11(31)6-3-9-1-4-10(30)5-2-9)20(35)16(21(15)36)27-25(40)23(38)18(33)13(8-29)42-27/h1-2,4-5,12-13,17-18,22-30,32-40H,3,6-8H2/t12?,13?,17-,18-,22?,23?,24-,25-,26-,27+/m1/s1

> <INCHI_KEY>
WAWHTTXPRUWFCZ-MWNZOLAUSA-N

> <FORMULA>
C27H34O15

> <MOLECULAR_WEIGHT>
598.554

> <EXACT_MASS>
598.189770395

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.43793328383836655

> <JCHEM_AVERAGE_POLARIZABILITY>
57.90083400352384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-1-{2,4,6-trihydroxy-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propan-1-one

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-1.619101277333333

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.013066096519601

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.123354989803098

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649126476912081

> <JCHEM_POLAR_SURFACE_AREA>
278.28999999999996

> <JCHEM_REFRACTIVITY>
139.9439

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)-1-{2,4,6-trihydroxy-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$