Mrv0541 02241211442D
42 48 0 0 0 0 999 V2000
-2.2980 3.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5314 4.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8426 3.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8426 3.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6085 2.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2980 3.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9876 2.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9959 2.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8381 2.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2980 2.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0639 2.2983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6899 -3.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8426 -4.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6085 -4.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 -5.2093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2299 2.6813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4513 0.7659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9914 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2255 1.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6893 1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0766 1.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1536 0.9192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9189 0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 0.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 1.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8426 1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9189 1.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5314 5.2093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1530 -2.0681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4596 -1.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3833 -0.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9951 -0.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 -0.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3744 -0.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3744 0.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0639 0.9956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8381 -1.4555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2255 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3019 -2.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0684 -3.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2209 -3.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9876 -4.2131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
2 3 2 0 0 0 0
2 28 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 25 1 0 0 0 0
6 7 1 0 0 0 0
8 9 1 0 0 0 0
8 20 2 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
12 13 2 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 41 2 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 32 2 0 0 0 0
24 25 1 0 0 0 0
24 35 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 38 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 37 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 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
M END
> <DATABASE_ID>
FDB020476
> <DATABASE_NAME>
foodb
> <SMILES>
OC1CC2=C3OC4(OC5=C(C(C4O)C3=C(O)C=C2OC1C1=CC(O)=C(O)C=C1)C(O)=CC(O)=C5)C1=CC=C(O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C30H24O12/c31-13-7-19(36)24-23(8-13)41-30(12-2-4-16(33)18(35)6-12)29(39)26(24)25-20(37)10-22-14(28(25)42-30)9-21(38)27(40-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26-27,29,31-39H,9H2
> <INCHI_KEY>
SHYPVJZSIOEHJY-UHFFFAOYSA-N
> <FORMULA>
C30H24O12
> <MOLECULAR_WEIGHT>
576.5044
> <EXACT_MASS>
576.126776232
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
57.15713488270797
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]henicosa-2,4,10,15(20),16,18-hexaene-3,8,17,19,21-pentol
> <ALOGPS_LOGP>
2.44
> <JCHEM_LOGP>
3.590532096666666
> <ALOGPS_LOGS>
-3.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.13068921332768
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.68057112954978
> <JCHEM_PKA_STRONGEST_BASIC>
-3.876602731730462
> <JCHEM_POLAR_SURFACE_AREA>
209.75999999999996
> <JCHEM_REFRACTIVITY>
144.1963
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.26e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]henicosa-2,4,10,15(20),16,18-hexaene-3,8,17,19,21-pentol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020476
> <GENERIC_NAME>
Epicatechin-(2beta->5,4beta->6)-ent-epicatechin
$$$$