Mrv1652305221920332D          

 47 53  0  0  1  0            999 V2000
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    2.7223    1.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7418   -4.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6904   -2.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957   -4.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335    0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4463    2.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4080   -2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743   -0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202   -5.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -0.3899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0062   -1.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -1.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -1.0230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3985   -5.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272    0.0281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7031   -1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383   -1.9105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5663   -3.0082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8040   -0.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527    3.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193   -2.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9174   -5.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7095   -0.3789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3913   -3.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448    0.4350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283   -0.2632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4980   -2.2321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 11  1  1  0  0  0  0
 11  4  2  0  0  0  0
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 37 20  1  0  0  0  0
 21 38  1  6  0  0  0
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 40 30  1  0  0  0  0
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 43 23  1  0  0  0  0
 43 31  1  0  0  0  0
 21 44  1  1  0  0  0
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 28 46  1  1  0  0  0
 30 47  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB016778

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(O)CC2=C(O[C@]1([H])C1=CC(O)=C(O)C=C1)C1=C(O[C@@]3(OC4=CC(O)=CC(O)=C4[C@@]1([H])[C@@]3([H])O)C1=CC(O)=C(O)C(C)=C1)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C31H26O12/c1-11-4-13(6-20(37)27(11)39)31-30(40)26(24-19(36)7-14(32)8-22(24)42-31)25-23(43-31)10-17(34)15-9-21(38)28(41-29(15)25)12-2-3-16(33)18(35)5-12/h2-8,10,21,26,28,30,32-40H,9H2,1H3/t21-,26-,28-,30-,31+/m1/s1

> <INCHI_KEY>
DWMJRBXZWVVPDB-UYVQOXPASA-N

> <FORMULA>
C31H26O12

> <MOLECULAR_WEIGHT>
590.5309

> <EXACT_MASS>
590.142426296

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
58.112805825945046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,6R,13S,21R)-13-(3,4-dihydroxy-5-methylphenyl)-5-(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
4.103953486

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.167092006108268

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.729927944604274

> <JCHEM_PKA_STRONGEST_BASIC>
-3.876053023731912

> <JCHEM_POLAR_SURFACE_AREA>
209.75999999999996

> <JCHEM_REFRACTIVITY>
149.2375000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,6R,13S,21R)-13-(3,4-dihydroxy-5-methylphenyl)-5-(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016778

> <GENERIC_NAME>
Proanthocyanidin A2

$$$$