71316223
  Mrv2104 05022311482D          

 37 38  0  0  1  0            999 V2000
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    5.6654   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8075   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9509   -0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -3.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084   -1.8067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229    0.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5373    3.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  1  0  0  0
  2 17  1  0  0  0  0
 11  3  1  1  0  0  0
  3 29  1  0  0  0  0
 12  4  1  6  0  0  0
  4 30  1  0  0  0  0
 13  5  1  6  0  0  0
  5 31  1  0  0  0  0
  6 16  1  0  0  0  0
  6 34  1  0  0  0  0
  7 16  2  0  0  0  0
  8 21  1  0  0  0  0
  8 36  1  0  0  0  0
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  9 37  1  0  0  0  0
 10 23  2  0  0  0  0
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 11 24  1  0  0  0  0
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 13 26  1  0  0  0  0
 14 16  1  1  0  0  0
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 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002903

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]OC(=O)C1=C([H])C(O[H])=C([H])C(O[C@]2([H])O[C@]([H])(C(=O)O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O10/c14-5-1-4(11(18)19)2-6(3-5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)/t7-,8-,9+,10-,13+/m0/s1

> <INCHI_KEY>
LEONNYUSLXUBTI-CDHFTJPESA-N

> <FORMULA>
C13H14O10

> <MOLECULAR_WEIGHT>
330.245

> <EXACT_MASS>
330.058696651

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0016515097118931519

> <JCHEM_AVERAGE_POLARIZABILITY>
29.149469509743685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-(3-carboxy-5-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.9240954746666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.657828442388331

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.701823791926722

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826771626118

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
69.28780000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-(3-carboxy-5-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$