Mrv1652309272007442D          

 23 25  0  0  0  0            999 V2000
 2497.8782 2500.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4463 2501.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.8732 2501.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7298 2498.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.4494 2499.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.4494 2498.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8782 2497.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1637 2499.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1637 2498.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8783 2498.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8782 2499.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7304 2500.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.7305 2499.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4450 2499.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1596 2499.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1596 2500.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.4449 2501.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3037 2499.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5892 2499.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5892 2498.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.3037 2498.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.0182 2498.6315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.0182 2499.4566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16  3  1  0  0  0  0
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  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
  1 11  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 22  4  1  6  0  0  0
 10 20  2  0  0  0  0
 19 11  2  0  0  0  0
 23 13  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB093567

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O8/c16-7-2-1-5(3-8(7)17)14-9(18)4-6-10(19)11(20)12(21)13(22)15(6)23-14/h1-3,9,14,16-22H,4H2/t9-,14-/m1/s1

> <INCHI_KEY>
PONGJRZSHJPTOF-YMTOWFKASA-N

> <FORMULA>
C15H14O8

> <MOLECULAR_WEIGHT>
322.269

> <EXACT_MASS>
322.068867411

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.227396601158194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,6,7,8-pentol

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.187976372

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.496758501192868

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.901252898865138

> <JCHEM_PKA_STRONGEST_BASIC>
-3.30179149111292

> <JCHEM_POLAR_SURFACE_AREA>
150.84

> <JCHEM_REFRACTIVITY>
77.9615

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,6,7,8-pentol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093567

> <GENERIC_NAME>
Dulcisflavan

$$$$