Mrv2104 02282400572D          

 34 37  0  0  0  0            999 V2000
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   -3.3037    1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893    0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8748    1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602    0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458    0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457    1.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603    2.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831   -0.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976    0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830    0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182    2.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -0.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7326    1.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4471    2.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1617    1.6401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1616    0.8151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4472    0.4026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7326    0.8151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8762    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4472   -0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8760    0.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181    0.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5906    1.6400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8762    2.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794   -0.3499    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669    0.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469    0.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -1.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  8 11  1  0  0  0  0
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 23 24  1  0  0  0  0
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 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
 24 28  1  6  0  0  0
 23 26  1  1  0  0  0
 22 27  1  6  0  0  0
 21 25  1  1  0  0  0
 25 30  2  0  0  0  0
 25 29  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003101

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1[C@@H](O)C(OC2=CC3=C(CC(CO3)C3=CC=C(OS(O)(=O)=O)C=C3)C=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C21H22O12S/c22-16-17(23)19(20(25)26)32-21(18(16)24)31-14-6-3-11-7-12(9-30-15(11)8-14)10-1-4-13(5-2-10)33-34(27,28)29/h1-6,8,12,16-19,21-24H,7,9H2,(H,25,26)(H,27,28,29)/t12?,16-,17-,18+,19-,21?/s2

> <INCHI_KEY>
DCADPOMXVOAUEH-MEWIKXGDNA-N

> <FORMULA>
C21H22O12S

> <MOLECULAR_WEIGHT>
498.46

> <EXACT_MASS>
498.083197322

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999036272827166

> <JCHEM_AVERAGE_POLARIZABILITY>
46.509870797123234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-({3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)oxane-2-carboxylic acid

> <JCHEM_LOGP>
-1.1218143619343968

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.0136423312718676

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.053020664467024

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826769716235

> <JCHEM_POLAR_SURFACE_AREA>
189.28

> <JCHEM_REFRACTIVITY>
110.96379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-({3-[4-(sulfooxy)phenyl]-3,4-dihydro-2H-1-benzopyran-7-yl}oxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$