Mrv1652310151921352D
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
3.5724 -0.4125 0.0000 C 0 0 1 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
-0.7145 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 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
0.7145 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 2 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
4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 O 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
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 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
-0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 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
0.0000 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 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 6 1 0 0 0 0
14 5 2 0 0 0 0
14 9 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 13 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 10 1 0 0 0 0
23 11 1 0 0 0 0
24 12 1 0 0 0 0
13 25 1 6 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 8 1 0 0 0 0
21 31 1 6 0 0 0
32 14 1 0 0 0 0
32 18 1 0 0 0 0
33 19 1 0 0 0 0
33 21 1 0 0 0 0
13 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>
FDB093582
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@]1(O)CC2=C(O)C=C(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)C=C2O[C@]1([H])C1=CC(O)=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C21H22O12/c22-10-2-1-7(3-12(10)24)18-13(25)6-9-11(23)4-8(5-14(9)32-18)31-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,13,15-19,21-28H,6H2,(H,29,30)/t13-,15-,16-,17+,18+,19-,21+/m0/s1
> <INCHI_KEY>
FDWDKTKDGDLDTP-QCBBCZTKSA-N
> <FORMULA>
C21H22O12
> <MOLECULAR_WEIGHT>
466.395
> <EXACT_MASS>
466.111126148
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
44.37493446564475
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.04
> <JCHEM_LOGP>
-0.15268653999999993
> <ALOGPS_LOGS>
-2.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.041134110722899
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8439218919579714
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267780566226
> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997
> <JCHEM_REFRACTIVITY>
106.0115
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.68e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB093582
> <GENERIC_NAME>
Catechin 7-glucuronide
$$$$