Mrv0541 02241208272D
53 59 0 0 0 0 999 V2000
2.8359 0.3759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8359 -0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1214 -0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1214 -1.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4069 -2.0991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6925 -1.6866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4069 2.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4069 2.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6925 1.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6925 0.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4069 0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1214 0.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1214 1.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8359 2.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7365 -4.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7365 -3.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4509 -2.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4509 -2.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1654 -1.6866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4069 -2.9241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6925 -3.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0220 -2.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0220 -2.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7365 -1.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7365 -0.8616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4509 -0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1654 -0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6503 -1.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0220 -0.4491 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0220 0.3759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7365 0.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4509 0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1654 0.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8799 0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8799 -0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8359 -2.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5504 -1.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5504 -0.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2648 -0.4491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5943 0.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8799 2.0259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1654 1.6134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4509 2.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4509 2.8509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7365 3.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7365 4.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8799 2.8509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1654 3.2634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1654 4.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6925 -0.8616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1214 -3.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5943 3.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5943 1.6134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 38 1 0 0 0 0
3 4 1 0 0 0 0
4 36 2 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 24 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
25 26 1 0 0 0 0
25 29 1 0 0 0 0
26 27 2 0 0 0 0
26 32 1 0 0 0 0
27 28 1 0 0 0 0
27 35 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 40 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
41 42 1 0 0 0 0
41 47 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 1 0 0 0
44 48 1 0 0 0 0
45 46 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 6 0 0 0
29 50 1 6 0 0 0
20 51 1 6 0 0 0
30 10 1 6 0 0 0
5 4 1 6 0 0 0
25 24 1 1 0 0 0
47 52 1 1 0 0 0
41 53 1 6 0 0 0
42 33 1 1 0 0 0
M END
> <DATABASE_ID>
FDB016449
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2O[C@@H]([C@H](O)[C@@H](C3=C(O)C=C(O)C4=C3O[C@@H]([C@H](O)C4)C3=CC=C(O)C(O)=C3)C2=C(O)C=C1O)C1=CC=C(O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C36H36O17/c37-10-23-28(47)30(49)31(50)36(51-23)26-21(45)9-20(44)25-27(29(48)33(53-35(25)26)12-2-4-15(39)18(42)6-12)24-19(43)8-16(40)13-7-22(46)32(52-34(13)24)11-1-3-14(38)17(41)5-11/h1-6,8-9,22-23,27-33,36-50H,7,10H2/t22-,23-,27+,28-,29-,30+,31-,32-,33-,36+/m1/s1
> <INCHI_KEY>
JBDZOCOBUGXPJW-LYGYLKCLSA-N
> <FORMULA>
C36H36O17
> <MOLECULAR_WEIGHT>
740.6608
> <EXACT_MASS>
740.195249726
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
71.80293604908366
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
> <ALOGPS_LOGP>
1.21
> <JCHEM_LOGP>
0.3584241086666672
> <ALOGPS_LOGS>
-2.80
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.041413900182787
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.597723228319344
> <JCHEM_PKA_STRONGEST_BASIC>
-5.176584915395201
> <JCHEM_POLAR_SURFACE_AREA>
310.90999999999997
> <JCHEM_REFRACTIVITY>
179.62630000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.17e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016449
> <GENERIC_NAME>
Procyanidin B2 8-C-glucoside
$$$$