Mrv0541 05061312082D
65 71 0 0 0 0 999 V2000
8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -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
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -1.6500 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
7.1447 -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
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 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
8.5737 -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
10.0026 -2.4750 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
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 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
6.4302 -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
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 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
-2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 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
-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
2.1434 -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
3.5724 -2.8875 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
5.0013 -2.8875 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
0.0000 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -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
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 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
-2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 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
-2.8579 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
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 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
5.7158 -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
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
7 2 2 0 0 0 0
8 4 1 0 0 0 0
9 5 2 0 0 0 0
10 3 2 0 0 0 0
16 1 2 0 0 0 0
16 2 1 0 0 0 0
16 3 1 0 0 0 0
17 4 2 0 0 0 0
17 5 1 0 0 0 0
18 6 2 0 0 0 0
18 7 1 0 0 0 0
19 8 2 0 0 0 0
19 9 1 0 0 0 0
20 11 2 0 0 0 0
20 12 1 0 0 0 0
21 11 1 0 0 0 0
22 12 2 0 0 0 0
23 13 1 0 0 0 0
24 14 1 0 0 0 0
25 15 1 0 0 0 0
26 10 1 0 0 0 0
27 21 2 0 0 0 0
27 22 1 0 0 0 0
28 23 1 0 0 0 0
29 24 1 0 0 0 0
30 25 1 0 0 0 0
31 27 1 0 0 0 0
32 28 1 0 0 0 0
33 29 1 0 0 0 0
34 30 1 0 0 0 0
35 32 1 0 0 0 0
36 17 1 0 0 0 0
37 31 1 0 0 0 0
37 36 2 0 0 0 0
38 33 1 0 0 0 0
39 34 1 0 0 0 0
40 35 1 0 0 0 0
41 38 1 0 0 0 0
42 39 1 0 0 0 0
43 13 1 0 0 0 0
44 14 1 0 0 0 0
45 15 1 0 0 0 0
46 18 1 0 0 0 0
47 19 1 0 0 0 0
48 21 1 0 0 0 0
49 26 2 0 0 0 0
50 28 1 0 0 0 0
51 29 1 0 0 0 0
52 30 1 0 0 0 0
53 31 2 0 0 0 0
54 32 1 0 0 0 0
55 33 1 0 0 0 0
56 34 1 0 0 0 0
57 35 1 0 0 0 0
58 20 1 0 0 0 0
58 40 1 0 0 0 0
59 22 1 0 0 0 0
59 36 1 0 0 0 0
60 23 1 0 0 0 0
60 40 1 0 0 0 0
61 24 1 0 0 0 0
61 41 1 0 0 0 0
62 25 1 0 0 0 0
62 42 1 0 0 0 0
63 26 1 0 0 0 0
63 38 1 0 0 0 0
64 37 1 0 0 0 0
64 42 1 0 0 0 0
65 39 1 0 0 0 0
65 41 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020618
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C42H46O23/c43-13-23-28(50)32(54)35(57)40(60-23)58-20-11-21(48)27-22(12-20)59-36(17-4-8-19(47)9-5-17)37(31(27)53)64-42-39(34(56)30(52)25(15-45)62-42)65-41-38(33(55)29(51)24(14-44)61-41)63-26(49)10-3-16-1-6-18(46)7-2-16/h1-12,23-25,28-30,32-35,38-48,50-52,54-57H,13-15H2/b10-3+
> <INCHI_KEY>
CSGSYHAZGDVQGA-XCVCLJGOSA-N
> <FORMULA>
C42H46O23
> <MOLECULAR_WEIGHT>
918.8008
> <EXACT_MASS>
918.242987778
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
88.61662506734287
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
> <ALOGPS_LOGP>
0.62
> <JCHEM_LOGP>
-1.1498483170000002
> <ALOGPS_LOGS>
-2.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.673649542236285
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.080627601875948
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491073616397616
> <JCHEM_POLAR_SURFACE_AREA>
370.97000000000014
> <JCHEM_REFRACTIVITY>
213.4009000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.15e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020618
> <GENERIC_NAME>
Kaempferol 3-(2-p-coumaroylsophoroside) 7-glucoside
$$$$