Mrv2104 03162315002D          

 43 47  0  0  0  0            999 V2000
    3.0940    2.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    3.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085    3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    4.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927    1.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651    3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506   -1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085    3.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927    2.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    1.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361    2.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506    2.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6651   -0.5978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2361    1.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506    1.8771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3795   -1.0103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9506    1.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361    1.4646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0940   -0.5978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6217    1.8771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0940    0.2271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6651    2.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    1.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217    2.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3795    0.6396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4795    2.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361   -0.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230    4.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    0.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651    1.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795   -1.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506    0.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361    0.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085   -1.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072    1.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085    0.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072    3.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506    3.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361    3.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    0.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    1.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
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  2  9  2  0  0  0  0
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  4 10  2  0  0  0  0
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 14  7  1  1  0  0  0
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M  END
> <DATABASE_ID>
PHUB000674

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-5-12(31)16-13(6-11)40-24(9-1-3-10(30)4-2-9)25(19(16)34)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/s2

> <INCHI_KEY>
XFFQVRFGLSBFON-GOZNNCQSNA-N

> <FORMULA>
C27H30O16

> <MOLECULAR_WEIGHT>
610.521

> <EXACT_MASS>
610.153384886

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.48013818254624746

> <JCHEM_AVERAGE_POLARIZABILITY>
58.085259432611714

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one

> <JCHEM_LOGP>
-2.1093380676666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.556773586700253

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083346792151727

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395345759593

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
139.43899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$