Mrv1652307301920062D
39 42 0 0 0 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
2.8579 2.4750 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
3.5724 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 2 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
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
4.2868 0.8250 0.0000 C 0 0 2 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
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
4.2868 3.3000 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
5.7158 0.8250 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
3.5724 2.8875 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
5.7158 1.6500 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 -2.0625 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
2 1 2 0 0 0 0
8 1 1 0 0 0 0
8 3 2 0 0 0 0
9 4 2 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
11 2 1 0 0 0 0
12 4 1 0 0 0 0
12 10 2 0 0 0 0
13 3 1 0 0 0 0
13 11 2 0 0 0 0
14 5 2 0 0 0 0
14 10 1 0 0 0 0
15 6 1 0 0 0 0
16 7 1 0 0 0 0
17 16 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
20 8 1 0 0 0 0
15 20 1 0 0 0 0
19 21 1 0 0 0 0
22 7 1 0 0 0 0
23 9 1 0 0 0 0
24 11 1 0 0 0 0
25 12 1 0 0 0 0
26 13 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
30 14 1 0 0 0 0
20 30 1 0 0 0 0
15 31 1 0 0 0 0
21 31 1 0 0 0 0
16 32 1 0 0 0 0
21 32 1 0 0 0 0
15 33 1 1 0 0 0
16 34 1 1 0 0 0
17 35 1 6 0 0 0
18 36 1 1 0 0 0
19 37 1 6 0 0 0
20 38 1 6 0 0 0
21 39 1 1 0 0 0
M END
> <DATABASE_ID>
FDB021741
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@]1(CO)O[C@@]([H])(O[C@@]2([H])CC3=C(O)C=C(O)C=C3O[C@]2([H])C2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-5,15-29H,6-7H2/t15-,16+,17+,18-,19+,20+,21+/m0/s1
> <INCHI_KEY>
YOVYWMDLYSJYPO-ABFXUVFHSA-N
> <FORMULA>
C21H24O11
> <MOLECULAR_WEIGHT>
452.412
> <EXACT_MASS>
452.131861593
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
43.20425315421579
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_LOGP>
0.02427136966666618
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.622056653643083
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.00365037222607
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083556126551
> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997
> <JCHEM_REFRACTIVITY>
106.41299999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021741
> <GENERIC_NAME>
Catechin 3-glucoside
$$$$