Mrv0541 05061309472D
43 47 0 0 0 0 999 V2000
3.5724 -0.4125 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
4.2868 0.0000 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
-5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 2.4750 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
0.0000 0.0000 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 2.0625 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
-0.7145 -0.4125 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
-5.7158 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 3.3000 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
-3.5724 -0.4125 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
-5.0013 3.7125 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
1.4289 -1.6500 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
2.1434 -1.2375 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
2.1434 -0.4125 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
-2.1434 -0.4125 0.0000 C 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
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 4.5375 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
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 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
-1.4289 -1.6500 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
-4.2868 0.8250 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
-2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 2 0 0 0 0
10 1 2 0 0 0 0
10 2 1 0 0 0 0
11 5 2 0 0 0 0
11 6 1 0 0 0 0
12 3 2 0 0 0 0
12 4 1 0 0 0 0
13 7 2 0 0 0 0
13 8 1 0 0 0 0
14 7 1 0 0 0 0
15 5 1 0 0 0 0
16 6 2 0 0 0 0
17 8 2 0 0 0 0
18 9 1 0 0 0 0
19 14 2 0 0 0 0
19 17 1 0 0 0 0
20 15 2 0 0 0 0
20 16 1 0 0 0 0
21 18 1 0 0 0 0
22 19 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 10 1 0 0 0 0
26 24 2 0 0 0 0
27 11 1 0 0 0 0
28 25 1 0 0 0 0
29 12 1 0 0 0 0
30 14 1 0 0 0 0
31 15 1 0 0 0 0
32 16 1 0 0 0 0
33 20 1 0 0 0 0
34 21 1 0 0 0 0
35 22 2 0 0 0 0
36 23 1 0 0 0 0
37 24 1 0 0 0 0
38 25 1 0 0 0 0
39 27 2 0 0 0 0
40 9 1 0 0 0 0
40 27 1 0 0 0 0
41 13 1 0 0 0 0
41 28 1 0 0 0 0
42 17 1 0 0 0 0
42 26 1 0 0 0 0
43 18 1 0 0 0 0
43 28 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016497
> <DATABASE_NAME>
foodb
> <SMILES>
OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC=C(O)C=C3)=C2)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C28H24O15/c29-12-3-1-10(2-4-12)26-24(37)22(35)19-14(30)7-13(8-17(19)42-26)41-28-25(38)23(36)21(34)18(43-28)9-40-27(39)11-5-15(31)20(33)16(32)6-11/h1-8,18,21,23,25,28-34,36-38H,9H2
> <INCHI_KEY>
PJGFYRIIZPHDJQ-UHFFFAOYSA-N
> <FORMULA>
C28H24O15
> <MOLECULAR_WEIGHT>
600.4812
> <EXACT_MASS>
600.111520098
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
56.21427306523518
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
2.16
> <JCHEM_LOGP>
1.7764005759999997
> <ALOGPS_LOGS>
-3.14
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.269108342113904
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.752715501815293
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678965823844716
> <JCHEM_POLAR_SURFACE_AREA>
253.12999999999994
> <JCHEM_REFRACTIVITY>
142.7904
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.37e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6-{[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016497
> <GENERIC_NAME>
Kaempferol 7-(6''-galloylglucoside)
$$$$