Mrv2104 03172311132D          

 31 32  0  0  1  0            999 V2000
    6.7871    0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3571    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2149   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582    0.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727   -0.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726    0.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8401   -1.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547   -0.7077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547    0.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3362   -0.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547   -1.5328    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
 28 31  2  0  0  0  0
 28 30  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002795

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O9S/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/h5-6,9-13,22,24H,3-4,7-8H2,1-2H3,(H,25,26,27)/b16-13-

> <INCHI_KEY>
ZUWZVTGDQREQKY-SSZFMOIBSA-N

> <FORMULA>
C21H24O9S

> <MOLECULAR_WEIGHT>
452.47

> <EXACT_MASS>
452.114103527

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9922790195450691

> <JCHEM_AVERAGE_POLARIZABILITY>
45.24021538467137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[(4Z)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-3-oxohept-4-en-1-yl]-2-methoxyphenyl}oxidanesulfonic acid

> <JCHEM_LOGP>
3.326516717333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.893541583825066

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1087297403687164

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5735188069313315

> <JCHEM_POLAR_SURFACE_AREA>
139.59000000000003

> <JCHEM_REFRACTIVITY>
114.06219999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(4Z)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-3-oxohept-4-en-1-yl]-2-methoxyphenyl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$