Mrv2104 06072104322D          

 33 36  0  0  0  0            999 V2000
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   -4.4328   -0.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794   -1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101   -0.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083   -0.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -0.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -1.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6660   -0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048   -0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -1.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9191   -2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048   -2.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096   -2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096   -1.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6336   -0.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048   -3.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -0.8416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   -2.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384   -2.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9384   -1.2541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0436    0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513   -0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801   -0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531   -2.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0436    1.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    0.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441   -0.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4308    0.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    0.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
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 20 23  1  6  0  0  0
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  2 31  1  0  0  0  0
  8 33  2  0  0  0  0
  8 32  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001746

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC=C(O)C(O)=C1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1/C21H22O12/c22-10-2-1-7(3-12(10)24)18-13(25)6-9-11(23)4-8(5-14(9)32-18)31-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,13,15-19,21-28H,6H2,(H,29,30)/t13-,15?,16?,17?,18-,19?,21?/s2

> <INCHI_KEY>
FDWDKTKDGDLDTP-PIWPVJPQNA-N

> <FORMULA>
C21H22O12

> <MOLECULAR_WEIGHT>
466.395

> <EXACT_MASS>
466.111126148

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0151297346197063

> <JCHEM_AVERAGE_POLARIZABILITY>
44.302433708876094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
-0.15268653999999993

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.0411341107229

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8439218919579714

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826778056623

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
106.0115

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$