Mrv2104 03222310052D          

 37 40  0  0  1  0            999 V2000
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    3.5620    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547    0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188    1.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260    0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -1.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115   -0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953   -0.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170   -0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4314    0.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241    0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    0.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -1.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529    0.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548    2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    2.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882   -2.0933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1026   -1.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -2.0933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8171   -2.9184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1027   -3.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.1028   -4.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736   -3.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2548   -2.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602    0.3564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820    0.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -0.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384   -0.0435    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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 12 18  1  0  0  0  0
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  1 20  1  0  0  0  0
 21  6  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 31  1  1  0  0  0
 25 28  1  6  0  0  0
 26 29  1  1  0  0  0
 27 30  1  6  0  0  0
 31 33  2  0  0  0  0
 31 32  1  0  0  0  0
 19 34  1  0  0  0  0
 34 37  2  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002832

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O14S/c1-8-2-3-9(4-11(8)23)13-7-12(24)16-14(33-13)5-10(36-37(30,31)32)6-15(16)34-22-19(27)17(25)18(26)20(35-22)21(28)29/h2-6,13,17-20,22-23,25-27H,7H2,1H3,(H,28,29)(H,30,31,32)/t13?,17-,18-,19+,20-,22+/m0/s1

> <INCHI_KEY>
FGDIXWPDQZYLHG-WDXLFLMVSA-N

> <FORMULA>
C22H22O14S

> <MOLECULAR_WEIGHT>
542.46

> <EXACT_MASS>
542.073026562

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.001904618286015

> <JCHEM_AVERAGE_POLARIZABILITY>
50.64669788572983

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.7550065029313486

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.557558751043878

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2844786599599587

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868270605971163

> <JCHEM_POLAR_SURFACE_AREA>
226.57999999999998

> <JCHEM_REFRACTIVITY>
118.33459999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$