Mrv0541 02241219322D          

 42 47  0  0  0  0            999 V2000
   -0.4403   -1.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972   -0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972    1.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    1.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    0.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472    1.0518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0347    1.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472    2.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222    2.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097    1.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    1.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722    1.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847    0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097    0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222    1.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    1.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403    1.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278    1.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403    0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653    0.3373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6778    1.0518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2653    1.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -1.5766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   -1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778   -0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028   -0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153   -1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028   -1.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778   -1.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153   -2.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153    0.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    1.0518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9153    1.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    2.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153    3.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    3.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7403    1.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    2.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7403    3.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    3.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  6  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  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 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  6  0  0  0
 23 34  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  2  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  2  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 22 21  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB017706

> <DATABASE_NAME>
foodb

> <SMILES>
OC1CC2=C(O[C@H]1C1=CC=C(O)C(O)=C1)C=C(O)C([C@@H]1[C@@H](O)[C@H](OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21?,26-,28-,29+,30-/m1/s1

> <INCHI_KEY>
GMISZFQPFDAPGI-WXXMRKNTSA-N

> <FORMULA>
C30H26O12

> <MOLECULAR_WEIGHT>
578.5202

> <EXACT_MASS>
578.142426296

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
57.18979630138711

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
3.1157450136666665

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.131417482712479

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.696085363131802

> <JCHEM_PKA_STRONGEST_BASIC>
-5.176745497915186

> <JCHEM_POLAR_SURFACE_AREA>
220.75999999999996

> <JCHEM_REFRACTIVITY>
146.50799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017706

> <GENERIC_NAME>
Procyanidin B5

$$$$