Mrv2104 03172311162D          

 31 32  0  0  1  0            999 V2000
    6.0616    0.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548    1.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   -0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208    0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182   -0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259   -0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259    0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    0.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039    0.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114    0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603    0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9404    0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603    1.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683    1.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3471    0.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548    0.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655   -1.0758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2801   -0.6632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2801    0.1617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0616   -0.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2801   -1.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
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  7 16  1  0  0  0  0
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 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 25  1  0  0  0  0
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 27 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002797

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(CCC(O)CC(O)CCC2=CC(OC)=C(OS(O)(=O)=O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h5-6,9-12,16-17,22-24H,3-4,7-8,13H2,1-2H3,(H,25,26,27)

> <INCHI_KEY>
QTVNBFQTVURIKO-UHFFFAOYSA-N

> <FORMULA>
C21H28O9S

> <MOLECULAR_WEIGHT>
456.51

> <EXACT_MASS>
456.145403656

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0005281114158804

> <JCHEM_AVERAGE_POLARIZABILITY>
47.12745044012485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[3,5-dihydroxy-7-(4-hydroxy-3-methoxyphenyl)heptyl]-2-methoxyphenyl}oxidanesulfonic acid

> <JCHEM_LOGP>
0.5866868065569465

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.277057473040173

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0718363771075037

> <JCHEM_PKA_STRONGEST_BASIC>
-2.725858104017634

> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

> <JCHEM_REFRACTIVITY>
113.57659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{4-[3,5-dihydroxy-7-(4-hydroxy-3-methoxyphenyl)heptyl]-2-methoxyphenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$