Mrv1652310071920402D
40 43 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
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
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
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
5.0013 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 2 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 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 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
3.5724 1.2375 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
5.0013 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 0.4125 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
4.2868 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
7 1 1 0 0 0 0
7 3 2 0 0 0 0
8 4 2 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 2 1 0 0 0 0
11 4 1 0 0 0 0
11 9 2 0 0 0 0
12 3 1 0 0 0 0
12 10 2 0 0 0 0
13 5 2 0 0 0 0
13 9 1 0 0 0 0
14 6 1 0 0 0 0
16 15 1 0 0 0 0
17 15 1 0 0 0 0
18 7 1 1 0 0 0
18 14 1 0 0 0 0
19 16 1 0 0 0 0
19 20 1 1 0 0 0
21 17 1 0 0 0 0
22 8 1 0 0 0 0
23 10 1 0 0 0 0
24 11 1 0 0 0 0
25 12 1 0 0 0 0
15 26 1 6 0 0 0
16 27 1 1 0 0 0
17 28 1 1 0 0 0
29 20 2 0 0 0 0
30 20 1 0 0 0 0
31 13 1 0 0 0 0
31 18 1 0 0 0 0
14 32 1 6 0 0 0
21 32 1 6 0 0 0
33 19 1 0 0 0 0
33 21 1 0 0 0 0
14 34 1 1 0 0 0
15 35 1 1 0 0 0
16 36 1 6 0 0 0
17 37 1 6 0 0 0
18 38 1 6 0 0 0
19 39 1 1 0 0 0
21 40 1 1 0 0 0
M END
> <DATABASE_ID>
FDB093583
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]1(CC2=C(O)C=C(O)C=C2O[C@]1([H])C1=CC(O)=C(O)C=C1)O[C@]1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C21H22O12/c22-8-4-11(24)9-6-14(32-21-17(28)15(26)16(27)19(33-21)20(29)30)18(31-13(9)5-8)7-1-2-10(23)12(25)3-7/h1-5,14-19,21-28H,6H2,(H,29,30)/t14-,15-,16-,17+,18+,19-,21+/m0/s1
> <INCHI_KEY>
KZOBTPYFLMPYPM-UKDLGEHVSA-N
> <FORMULA>
C21H22O12
> <MOLECULAR_WEIGHT>
466.395
> <EXACT_MASS>
466.111126148
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
43.303139699603534
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.91
> <JCHEM_LOGP>
0.3445459076666665
> <ALOGPS_LOGS>
-2.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.003704770263687
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.959519548538261
> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319808091838143
> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997
> <JCHEM_REFRACTIVITY>
106.2804
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.95e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB093583
> <GENERIC_NAME>
Catechin 3-glucuronide
$$$$