Mrv0541 02271200382D          

 26 28  0  0  1  0            999 V2000
   10.4878  -14.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2023  -14.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2023  -13.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9167  -12.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9167  -12.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6312  -13.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3457  -12.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0601  -13.2601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0601  -14.0851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3457  -14.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6312  -14.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9167  -14.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7746  -14.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7746  -15.3226    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9496  -15.3226    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5996  -15.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7746  -16.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7746  -12.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7746  -12.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4891  -11.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4891  -10.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2036  -12.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9180  -11.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2036  -12.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9180  -13.2601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4891  -13.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  6  0  0  0
  9 10  1  0  0  0  0
  9 13  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 26  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  1  15  -1
M  END
> <DATABASE_ID>
CHEM040903

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC2=C(O[C@@H]([C@@H](C2)OS([O-])(=O)=O)C2=CC(O)=C(O)C(O)=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O10S/c16-8-1-6-4-12(25-26(21,22)23)15(24-14(6)11(19)5-8)7-2-9(17)13(20)10(18)3-7/h1-3,5,12,15-20H,4H2,(H,21,22,23)/p-1/t12-,15-/m1/s1

> <INCHI_KEY>
PFNBTZIECYHRTC-IUODEOHRSA-M

> <FORMULA>
C15H13O10S

> <MOLECULAR_WEIGHT>
385.323

> <EXACT_MASS>
385.022942326

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
34.1658877900477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-6,8-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl sulfate

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.5465274616666662

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.750765262230688

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.263805328236778

> <JCHEM_PKA_STRONGEST_BASIC>
-4.824241524909177

> <JCHEM_POLAR_SURFACE_AREA>
176.80999999999997

> <JCHEM_REFRACTIVITY>
84.85069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-6,8-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl sulfate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epigallocatechin 3-sulfate

$$$$