Mrv0541 05061310422D
35 38 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
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 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
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 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
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -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
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 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
-3.5724 -0.4125 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
-2.8579 0.0000 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
-2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 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
-4.2868 0.0000 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
-2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
7 2 1 0 0 0 0
7 4 2 0 0 0 0
8 3 1 0 0 0 0
9 4 1 0 0 0 0
9 8 2 0 0 0 0
10 5 2 0 0 0 0
11 5 1 0 0 0 0
12 6 1 0 0 0 0
13 10 1 0 0 0 0
14 11 2 0 0 0 0
15 12 1 0 0 0 0
16 13 2 0 0 0 0
16 14 1 0 0 0 0
17 13 1 0 0 0 0
18 15 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 7 1 0 0 0 0
21 19 2 0 0 0 0
22 20 1 0 0 0 0
23 6 1 0 0 0 0
24 8 1 0 0 0 0
25 14 1 0 0 0 0
26 15 1 0 0 0 0
27 16 1 0 0 0 0
28 17 2 0 0 0 0
29 18 1 0 0 0 0
30 19 1 0 0 0 0
31 20 1 0 0 0 0
32 1 1 0 0 0 0
32 9 1 0 0 0 0
33 10 1 0 0 0 0
33 21 1 0 0 0 0
34 11 1 0 0 0 0
34 22 1 0 0 0 0
35 12 1 0 0 0 0
35 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018306
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C(O)=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1
> <INCHI_IDENTIFIER>
InChI=1S/C22H22O13/c1-32-9-4-7(2-3-8(9)24)21-19(30)17(28)13-10(33-21)5-11(14(25)16(13)27)34-22-20(31)18(29)15(26)12(6-23)35-22/h2-5,12,15,18,20,22-27,29-31H,6H2,1H3
> <INCHI_KEY>
WJYMEDBNOOSKGW-UHFFFAOYSA-N
> <FORMULA>
C22H22O13
> <MOLECULAR_WEIGHT>
494.4023
> <EXACT_MASS>
494.10604079
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
47.00172919783916
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,5,6-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
> <ALOGPS_LOGP>
0.57
> <JCHEM_LOGP>
-0.26943989500000065
> <ALOGPS_LOGS>
-2.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.029201490031062
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.143610627675281
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549784256
> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999993
> <JCHEM_REFRACTIVITY>
115.46979999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.91e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,5,6-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018306
> <GENERIC_NAME>
Quercetagetin 3'-methylether 7-glucoside
$$$$