Mrv2104 07192110532D          

 34 37  0  0  0  0            999 V2000
   -1.6071    1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    0.8366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1782    1.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508    1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652    0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    2.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654    2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508    2.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654    3.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943    2.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944    3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780   -1.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360    1.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072   -1.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217   -1.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361   -1.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507   -1.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506   -2.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362   -2.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216   -2.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072   -2.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0362   -3.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4651   -2.8759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652   -1.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1796   -1.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652   -0.4009    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
  9 11  1  6  0  0  0
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 18 19  1  0  0  0  0
  9 10  1  0  0  0  0
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  7 20  2  0  0  0  0
  2 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 25 32  1  0  0  0  0
 24 25  1  0  0  0  0
 23 24  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002113

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(O)C=C2OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C22H22O12/c1-31-12-3-2-8(4-10(12)24)13-7-11(25)16-14(32-13)5-9(23)6-15(16)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13-,17?,18?,19?,20?,22?/s2

> <INCHI_KEY>
CBVJYALZVWCCEC-MGHAUEMENA-N

> <FORMULA>
C22H22O12

> <MOLECULAR_WEIGHT>
478.406

> <EXACT_MASS>
478.111126148

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1363613382965363

> <JCHEM_AVERAGE_POLARIZABILITY>
45.69509994387418

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.07964322933333334

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.807423267249281

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7692601776497052

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827060576842

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
109.76479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$