Mrv2104 03222310092D          

 49 53  0  0  1  0            999 V2000
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    3.7546    0.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4473    1.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    2.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    2.7118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3848    0.8696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9722    1.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3848    2.2987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2098    2.2986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6223    1.5842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2098    0.8696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2827    3.5368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5681    3.9493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8538    3.5368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.6223    0.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  1  6  1  0  0  0  0
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 37 43  2  0  0  0  0
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 46 48  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002833

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CC=C(C=C1O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C1CC(=O)C2=C(OS(O)(=O)=O)C=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H30O20S/c1-8-2-3-9(4-12(8)45-28-22(35)18(31)20(33)24(47-28)26(38)39)13-7-11(29)16-14(44-13)5-10(6-15(16)48-49(40,41)42)43-27-21(34)17(30)19(32)23(46-27)25(36)37/h2-6,13,17-24,27-28,30-35H,7H2,1H3,(H,36,37)(H,38,39)(H,40,41,42)/t13?,17-,18+,19-,20+,21+,22-,23-,24+,27+,28-/m0/s1

> <INCHI_KEY>
WQXHDTKMQDXCAL-SUTMIYKDSA-N

> <FORMULA>
C28H30O20S

> <MOLECULAR_WEIGHT>
718.59

> <EXACT_MASS>
718.10511454

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9998006792744456

> <JCHEM_AVERAGE_POLARIZABILITY>
65.77702947763954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-6-[5-(7-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4-oxo-5-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-2-yl)-2-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-3.7072660317259705

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.439089500912954

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2919774272684137

> <JCHEM_PKA_STRONGEST_BASIC>
-3.73199865180182

> <JCHEM_POLAR_SURFACE_AREA>
322.79999999999995

> <JCHEM_REFRACTIVITY>
150.34640000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-6-[5-(7-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-4-oxo-5-(sulfooxy)-2,3-dihydro-1-benzopyran-2-yl)-2-methylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$