Mrv0541 05061311012D
47 51 0 0 0 0 999 V2000
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 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
3.5724 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 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
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 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
-0.7145 -0.4125 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
4.2868 0.0000 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
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 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 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 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
0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 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 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 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
-1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -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
0.0000 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 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
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 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 -4.9500 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 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 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
7 6 2 0 0 0 0
12 1 1 0 0 0 0
13 6 1 0 0 0 0
13 8 2 0 0 0 0
14 9 2 0 0 0 0
14 10 1 0 0 0 0
15 7 1 0 0 0 0
16 8 1 0 0 0 0
16 15 2 0 0 0 0
17 9 1 0 0 0 0
18 10 2 0 0 0 0
19 11 1 0 0 0 0
20 17 2 0 0 0 0
20 18 1 0 0 0 0
21 12 1 0 0 0 0
22 19 1 0 0 0 0
23 20 1 0 0 0 0
24 21 1 0 0 0 0
25 22 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 13 1 0 0 0 0
29 23 1 0 0 0 0
29 28 2 0 0 0 0
30 26 1 0 0 0 0
31 27 1 0 0 0 0
32 21 1 0 0 0 0
33 22 1 0 0 0 0
34 23 2 0 0 0 0
35 24 1 0 0 0 0
36 25 1 0 0 0 0
37 26 1 0 0 0 0
38 27 1 0 0 0 0
39 2 1 0 0 0 0
39 14 1 0 0 0 0
40 3 1 0 0 0 0
40 15 1 0 0 0 0
41 4 1 0 0 0 0
41 16 1 0 0 0 0
42 5 1 0 0 0 0
42 17 1 0 0 0 0
43 11 1 0 0 0 0
43 30 1 0 0 0 0
44 12 1 0 0 0 0
44 30 1 0 0 0 0
45 18 1 0 0 0 0
45 28 1 0 0 0 0
46 19 1 0 0 0 0
46 31 1 0 0 0 0
47 29 1 0 0 0 0
47 31 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018890
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(OC)=C2C(=O)C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=C(OC2=C1)C1=CC(OC)=C(OC)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C31H38O16/c1-12-21(32)24(35)26(37)30(44-12)43-11-19-22(33)25(36)27(38)31(46-19)47-29-23(34)20-17(42-5)9-14(39-2)10-18(20)45-28(29)13-6-7-15(40-3)16(8-13)41-4/h6-10,12,19,21-22,24-27,30-33,35-38H,11H2,1-5H3
> <INCHI_KEY>
MEJNXDYVXPUWEN-UHFFFAOYSA-N
> <FORMULA>
C31H38O16
> <MOLECULAR_WEIGHT>
666.6238
> <EXACT_MASS>
666.215985168
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
65.7066916744626
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one
> <ALOGPS_LOGP>
0.67
> <JCHEM_LOGP>
-0.9351847509999994
> <ALOGPS_LOGS>
-2.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.439455259952254
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.911916713083789
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606
> <JCHEM_POLAR_SURFACE_AREA>
221.51999999999992
> <JCHEM_REFRACTIVITY>
158.07430000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.04e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018890
> <GENERIC_NAME>
Tetramethylquercetin 3-rutinoside
$$$$