Mrv0541 02241211352D
34 37 0 0 0 0 999 V2000
-3.0054 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7198 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7198 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0054 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2909 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2909 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5764 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5764 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8620 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8620 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1475 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5670 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1475 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5670 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2814 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2814 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9959 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4343 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5670 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1475 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1475 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5670 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2815 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2815 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8620 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5670 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9959 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5670 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2815 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1475 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9959 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5670 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0054 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7104 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 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
7 6 1 0 0 0 0
6 5 2 0 0 0 0
5 8 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 6 0 0 0
13 11 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
2 18 1 0 0 0 0
4 33 1 0 0 0 0
9 30 1 6 0 0 0
19 20 2 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
19 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
15 31 1 0 0 0 0
12 32 1 0 0 0 0
27 34 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017703
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C23H20O11/c1-32-18-5-10(4-16(28)21(18)30)23(31)34-19-8-12-13(25)6-11(24)7-17(12)33-22(19)9-2-14(26)20(29)15(27)3-9/h2-7,19,22,24-30H,8H2,1H3/t19-,22-/m1/s1
> <INCHI_KEY>
WVRDOLPMKOCJRJ-DENIHFKCSA-N
> <FORMULA>
C23H20O11
> <MOLECULAR_WEIGHT>
472.3983
> <EXACT_MASS>
472.100561482
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
45.04564980745585
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4-dihydroxy-5-methoxybenzoate
> <ALOGPS_LOGP>
2.66
> <JCHEM_LOGP>
3.2220396333333334
> <ALOGPS_LOGS>
-3.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.966120243953597
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.478292208597782
> <JCHEM_PKA_STRONGEST_BASIC>
-4.913037200943858
> <JCHEM_POLAR_SURFACE_AREA>
186.37
> <JCHEM_REFRACTIVITY>
116.2276
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.08e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4-dihydroxy-5-methoxybenzoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017703
> <GENERIC_NAME>
Epigallocatechin 3-(3-methylgallate)
$$$$