Mrv1652310111916442D
34 37 0 0 1 0 999 V2000
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
9 1 1 0 0 0 0
9 3 2 0 0 0 0
10 4 2 0 0 0 0
10 5 1 0 0 0 0
11 6 2 0 0 0 0
11 7 1 0 0 0 0
12 8 1 0 0 0 0
13 2 1 0 0 0 0
14 6 1 0 0 0 0
14 12 2 0 0 0 0
15 3 1 0 0 0 0
15 13 2 0 0 0 0
16 4 1 0 0 0 0
17 5 2 0 0 0 0
18 7 2 0 0 0 0
18 12 1 0 0 0 0
19 8 1 0 0 0 0
20 16 2 0 0 0 0
20 17 1 0 0 0 0
21 9 1 6 0 0 0
21 19 1 0 0 0 0
22 10 1 0 0 0 0
23 11 1 0 0 0 0
24 13 1 0 0 0 0
25 14 1 0 0 0 0
26 15 1 0 0 0 0
27 16 1 0 0 0 0
28 17 1 0 0 0 0
29 20 1 0 0 0 0
30 22 2 0 0 0 0
31 18 1 0 0 0 0
31 21 1 0 0 0 0
19 32 1 6 0 0 0
32 22 1 0 0 0 0
19 33 1 1 0 0 0
21 34 1 1 0 0 0
M END
> <DATABASE_ID>
YMDB01681
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@]1(CC2=C(O)C=C(O)C=C2O[C@@]1([H])C1=CC(O)=C(O)C=C1)OC(=O)C1=CC(O)=C(O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m0/s1
> <INCHI_KEY>
LSHVYAFMTMFKBA-FPOVZHCZSA-N
> <FORMULA>
C22H18O10
> <MOLECULAR_WEIGHT>
442.3723
> <EXACT_MASS>
442.089996796
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
50
> <JCHEM_AVERAGE_POLARIZABILITY>
41.258783198614736
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
2.55
> <JCHEM_LOGP>
3.379710899
> <ALOGPS_LOGS>
-4.00
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.896944163373997
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.0322798202448
> <JCHEM_PKA_STRONGEST_BASIC>
-4.923554387075869
> <JCHEM_POLAR_SURFACE_AREA>
177.14
> <JCHEM_REFRACTIVITY>
109.76439999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.43e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ent-epicatechin 3-O-gallate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01681
> <GENERIC_NAME>
Epicatechin gallate
> <SYNONYMS>
Epicatechin gallate; Epicatechin gallate, (2R-cis)-isomer; Epicatechin-3-galloyl ester; Epicatechin-3-O-gallate
$$$$