Mrv1652309272007382D
22 24 0 0 0 0 999 V2000
-1.3450 2.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0576 1.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6299 2.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6287 1.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0864 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0840 2.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0588 2.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7733 2.4802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3425 0.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3425 0.0062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7990 2.0719 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5135 2.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5135 3.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2280 2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8002 1.2468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5147 0.8344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 3.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6569 3.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2280 3.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2280 4.5469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9424 2.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6569 2.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 3 2 0 0 0 0
7 2 2 0 0 0 0
2 9 1 0 0 0 0
9 4 2 0 0 0 0
6 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
6 11 1 0 0 0 0
5 15 1 0 0 0 0
15 11 1 0 0 0 0
7 8 1 0 0 0 0
9 10 1 0 0 0 0
11 12 1 6 0 0 0
13 12 2 0 0 0 0
12 14 1 0 0 0 0
19 13 1 0 0 0 0
19 17 2 0 0 0 0
14 21 2 0 0 0 0
21 17 1 0 0 0 0
15 16 1 6 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB01682
> <DATABASE_NAME>
YMDB
> <SMILES>
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1
> <INCHI_KEY>
XMOCLSLCDHWDHP-IUODEOHRSA-N
> <FORMULA>
C15H14O7
> <MOLECULAR_WEIGHT>
306.2675
> <EXACT_MASS>
306.073952802
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
29.137041688986052
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
> <ALOGPS_LOGP>
0.71
> <JCHEM_LOGP>
1.4915416936666661
> <ALOGPS_LOGS>
-2.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.513028720443094
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.728532640650023
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2949984309607405
> <JCHEM_POLAR_SURFACE_AREA>
130.61
> <JCHEM_REFRACTIVITY>
75.9806
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.71e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
epigallocatechin
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01682
> <GENERIC_NAME>
Epigallocatechin
> <SYNONYMS>
(-)-3,3',4',5,5',7-Flavanhexol; (-)-Epigallocatechin; Epigallocatechin 3-gallate; Epigallocatechol; L-Epigallocatechin
$$$$