Mrv1533007131513222D
70 75 0 0 1 0 999 V2000
-2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 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
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -7.8375 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
-2.1434 -6.1875 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
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
-2.1434 -8.6625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 2 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
-1.4289 -9.0750 0.0000 C 0 0 0 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
-0.7145 -8.6625 0.0000 C 0 0 1 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
0.7145 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 1 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
0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 -7.8375 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
-2.8579 -6.6000 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 0.0000 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
-2.8579 -9.0750 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
-1.4289 -9.9000 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
0.0000 -9.0750 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 -6.6000 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
-1.4289 -7.4250 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 -6.6000 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
0.0000 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -5.7750 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 -9.4875 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 -8.2500 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
-0.7145 -9.4875 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
0.7145 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -8.2500 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
6 4 1 0 0 0 0
7 5 2 0 0 0 0
11 1 1 0 0 0 0
12 2 1 0 0 0 0
13 3 1 0 0 0 0
14 4 2 0 0 0 0
14 5 1 0 0 0 0
15 6 2 0 0 0 0
15 7 1 0 0 0 0
16 8 2 0 0 0 0
16 9 1 0 0 0 0
17 8 1 0 0 0 0
18 9 2 0 0 0 0
19 10 1 0 0 0 0
20 17 2 0 0 0 0
20 18 1 0 0 0 0
21 11 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
29 12 1 0 0 0 0
30 14 1 0 0 0 0
31 23 1 0 0 0 0
31 30 2 0 0 0 0
32 28 1 0 0 0 0
32 29 1 0 0 0 0
33 28 1 0 0 0 0
34 26 1 0 0 0 0
35 27 1 0 0 0 0
36 13 2 0 0 0 0
37 15 1 0 0 0 0
38 16 1 0 0 0 0
39 17 1 0 0 0 0
21 40 1 1 0 0 0
22 41 1 6 0 0 0
42 23 2 0 0 0 0
43 24 1 0 0 0 0
25 44 1 6 0 0 0
26 45 1 1 0 0 0
46 27 1 0 0 0 0
28 47 1 1 0 0 0
48 10 1 0 0 0 0
33 48 1 1 0 0 0
49 11 1 0 0 0 0
49 34 1 0 0 0 0
50 12 1 0 0 0 0
50 33 1 0 0 0 0
51 13 1 0 0 0 0
29 51 1 1 0 0 0
52 18 1 0 0 0 0
52 30 1 0 0 0 0
53 19 1 0 0 0 0
53 35 1 0 0 0 0
54 31 1 0 0 0 0
35 54 1 1 0 0 0
55 32 1 0 0 0 0
34 55 1 1 0 0 0
56 11 1 0 0 0 0
57 12 1 0 0 0 0
58 19 1 0 0 0 0
21 59 1 6 0 0 0
22 60 1 1 0 0 0
61 24 1 0 0 0 0
25 62 1 6 0 0 0
26 63 1 6 0 0 0
64 27 1 0 0 0 0
28 65 1 6 0 0 0
29 66 1 6 0 0 0
67 32 1 0 0 0 0
33 68 1 6 0 0 0
34 69 1 6 0 0 0
35 70 1 6 0 0 0
M END
> <DATABASE_ID>
FDB001683
> <DATABASE_NAME>
foodb
> <SMILES>
[H]C1(C)O[C@@]([H])(OC2([H])[C@]([H])(O)[C@]([H])(OCC3([H])O[C@@]([H])(OC4=C(OC5=CC(O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)C([H])(O)[C@@]([H])(O)[C@]3([H])O)OC([H])(C)[C@]2([H])OC(C)=O)[C@@]([H])(O)C([H])(O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C35H42O20/c1-11-21(40)24(43)26(45)34(49-11)55-32-28(47)33(50-12(2)29(32)51-13(3)36)48-10-19-22(41)25(44)27(46)35(53-19)54-31-23(42)20-17(39)8-16(38)9-18(20)52-30(31)14-4-6-15(37)7-5-14/h4-9,11-12,19,21-22,24-29,32-35,37-41,43-47H,10H2,1-3H3/t11?,12?,19?,21-,22+,24?,25-,26-,27?,28-,29-,32?,33+,34-,35-/m0/s1
> <INCHI_KEY>
QLIZRNPMFYPDOG-NEWYKKOOSA-N
> <FORMULA>
C35H42O20
> <MOLECULAR_WEIGHT>
782.701
> <EXACT_MASS>
782.226943752
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
97
> <JCHEM_AVERAGE_POLARIZABILITY>
74.95712658921002
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,5S,6R)-6-{[(3S,4S,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl acetate
> <ALOGPS_LOGP>
0.51
> <JCHEM_LOGP>
-0.847995921999998
> <ALOGPS_LOGS>
-2.39
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.869677140074981
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372347528474391
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765054972472004
> <JCHEM_POLAR_SURFACE_AREA>
310.28000000000003
> <JCHEM_REFRACTIVITY>
178.18530000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.22e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,5S,6R)-6-{[(3S,4S,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001683
> <GENERIC_NAME>
Kaempferol 3-rhamnosyl-(1->3)(4'''-acetylrhamnosyl)(1->6)-glucoside
$$$$