Mrv1533007131513222D
72 77 0 0 1 0 999 V2000
-0.0000 -4.9500 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
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
-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
-0.0000 -4.1250 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
-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
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 2 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 1 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 1 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 1 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
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
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 2 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 2.0625 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
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
-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
5.7158 -1.6500 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
-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
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
-0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.0625 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
4 2 1 0 0 0 0
5 3 2 0 0 0 0
11 1 1 0 0 0 0
12 2 2 0 0 0 0
12 3 1 0 0 0 0
13 4 2 0 0 0 0
13 5 1 0 0 0 0
14 6 2 0 0 0 0
14 7 1 0 0 0 0
15 6 1 0 0 0 0
16 7 2 0 0 0 0
17 8 1 0 0 0 0
18 9 1 0 0 0 0
19 10 1 0 0 0 0
20 15 2 0 0 0 0
20 16 1 0 0 0 0
21 17 1 0 0 0 0
22 18 1 0 0 0 0
23 19 1 0 0 0 0
24 20 1 0 0 0 0
25 21 1 0 0 0 0
26 22 1 0 0 0 0
27 23 1 0 0 0 0
28 25 1 0 0 0 0
29 26 1 0 0 0 0
30 12 1 0 0 0 0
31 24 1 0 0 0 0
31 30 2 0 0 0 0
32 27 1 0 0 0 0
33 28 1 0 0 0 0
34 29 1 0 0 0 0
35 32 1 0 0 0 0
36 8 1 0 0 0 0
37 9 1 0 0 0 0
38 11 2 0 0 0 0
39 13 1 0 0 0 0
40 15 1 0 0 0 0
21 41 1 6 0 0 0
22 42 1 6 0 0 0
23 43 1 1 0 0 0
44 24 2 0 0 0 0
25 45 1 6 0 0 0
26 46 1 6 0 0 0
27 47 1 6 0 0 0
48 28 1 0 0 0 0
49 29 1 0 0 0 0
50 10 1 0 0 0 0
50 11 1 0 0 0 0
51 14 1 0 0 0 0
33 51 1 1 0 0 0
52 16 1 0 0 0 0
52 30 1 0 0 0 0
53 17 1 0 0 0 0
53 33 1 0 0 0 0
54 18 1 0 0 0 0
54 34 1 0 0 0 0
55 19 1 0 0 0 0
55 35 1 0 0 0 0
56 31 1 0 0 0 0
35 56 1 1 0 0 0
57 32 1 0 0 0 0
34 57 1 1 0 0 0
58 17 1 0 0 0 0
59 18 1 0 0 0 0
60 19 1 0 0 0 0
21 61 1 1 0 0 0
22 62 1 1 0 0 0
23 63 1 6 0 0 0
25 64 1 6 0 0 0
26 65 1 6 0 0 0
27 66 1 6 0 0 0
67 28 1 0 0 0 0
68 29 1 0 0 0 0
69 32 1 0 0 0 0
33 70 1 6 0 0 0
34 71 1 6 0 0 0
35 72 1 6 0 0 0
M END
> <DATABASE_ID>
FDB001684
> <DATABASE_NAME>
foodb
> <SMILES>
[H]C1(CO)O[C@@]([H])(OC2=CC(O)=C3C(=O)C(O[C@]4([H])OC([H])(COC(C)=O)[C@]([H])(O)[C@]([H])(O)C4([H])O[C@]4([H])OC([H])(CO)[C@@]([H])(O)[C@]([H])(O)C4([H])O)=C(OC3=C2)C2=CC=C(O)C=C2)C([H])(O)[C@@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C35H42O22/c1-11(38)50-10-19-23(43)27(47)32(57-34-29(49)26(46)22(42)18(9-37)54-34)35(55-19)56-31-24(44)20-15(40)6-14(51-33-28(48)25(45)21(41)17(8-36)53-33)7-16(20)52-30(31)12-2-4-13(39)5-3-12/h2-7,17-19,21-23,25-29,32-37,39-43,45-49H,8-10H2,1H3/t17?,18?,19?,21-,22-,23+,25+,26+,27+,28?,29?,32?,33-,34+,35+/m1/s1
> <INCHI_KEY>
DQCLINUMJUZKAR-DTRLZUIWSA-N
> <FORMULA>
C35H42O22
> <MOLECULAR_WEIGHT>
814.699
> <EXACT_MASS>
814.216772992
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
99
> <JCHEM_AVERAGE_POLARIZABILITY>
76.92676272599942
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(3R,4S,6S)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate
> <ALOGPS_LOGP>
-0.53
> <JCHEM_LOGP>
-3.439048303
> <ALOGPS_LOGS>
-2.03
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.556771865958208
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083345706986273
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6493997181648687
> <JCHEM_POLAR_SURFACE_AREA>
350.7400000000001
> <JCHEM_REFRACTIVITY>
181.00380000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.66e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(3R,4S,6S)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001684
> <GENERIC_NAME>
Kaempferol 3-glucosyl-(1->2)-(6''-acetylgalactoside)-7-glucoside
$$$$