Mrv0541 05061306412D
77 84 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
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
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
9.2881 -2.8875 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
9.2881 -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 3.3000 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 2.4750 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
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
10.0026 -2.4750 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
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 3.7125 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 2.0625 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
0.7145 4.5375 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
0.0000 4.9500 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 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 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
-1.4289 2.4750 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
-0.7145 3.7125 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
2.1434 3.7125 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
0.7145 2.0625 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
10.7171 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -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 4.9500 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
0.0000 5.7750 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 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
-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
0.0000 3.3000 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
-0.7145 1.2375 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
-1.4289 3.3000 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
5 3 1 0 0 0 0
6 4 2 0 0 0 0
7 1 2 0 0 0 0
8 2 2 0 0 0 0
16 1 1 0 0 0 0
16 2 1 0 0 0 0
16 9 2 0 0 0 0
17 3 2 0 0 0 0
17 4 1 0 0 0 0
18 5 2 0 0 0 0
18 6 1 0 0 0 0
19 10 2 0 0 0 0
19 11 1 0 0 0 0
20 7 1 0 0 0 0
21 9 1 0 0 0 0
21 20 2 0 0 0 0
22 10 1 0 0 0 0
23 11 2 0 0 0 0
24 12 1 0 0 0 0
25 13 1 0 0 0 0
26 14 1 0 0 0 0
27 15 1 0 0 0 0
28 8 1 0 0 0 0
29 22 2 0 0 0 0
29 23 1 0 0 0 0
30 24 1 0 0 0 0
31 25 1 0 0 0 0
32 26 1 0 0 0 0
33 29 1 0 0 0 0
34 30 1 0 0 0 0
35 31 1 0 0 0 0
36 32 1 0 0 0 0
38 34 1 0 0 0 0
39 37 1 0 0 0 0
40 17 1 0 0 0 0
41 27 1 0 0 0 0
41 37 1 0 0 0 0
42 33 1 0 0 0 0
42 40 2 0 0 0 0
43 35 1 0 0 0 0
44 36 1 0 0 0 0
45 39 1 0 0 0 0
46 38 1 0 0 0 0
47 43 1 0 0 0 0
48 44 1 0 0 0 0
49 12 1 0 0 0 0
50 13 1 0 0 0 0
51 14 1 0 0 0 0
52 15 1 0 0 0 0
53 18 1 0 0 0 0
54 20 1 0 0 0 0
55 21 1 0 0 0 0
56 22 1 0 0 0 0
57 28 2 0 0 0 0
58 30 1 0 0 0 0
59 31 1 0 0 0 0
60 32 1 0 0 0 0
61 33 2 0 0 0 0
62 34 1 0 0 0 0
63 35 1 0 0 0 0
64 36 1 0 0 0 0
65 37 1 0 0 0 0
66 38 1 0 0 0 0
67 39 1 0 0 0 0
68 19 1 0 0 0 0
68 45 1 0 0 0 0
69 23 1 0 0 0 0
69 40 1 0 0 0 0
70 24 1 0 0 0 0
70 46 1 0 0 0 0
71 25 1 0 0 0 0
71 47 1 0 0 0 0
72 26 1 0 0 0 0
72 48 1 0 0 0 0
73 27 1 0 0 0 0
73 45 1 0 0 0 0
74 28 1 0 0 0 0
74 43 1 0 0 0 0
75 41 1 0 0 0 0
75 46 1 0 0 0 0
76 42 1 0 0 0 0
76 48 1 0 0 0 0
77 44 1 0 0 0 0
77 47 1 0 0 0 0
M END
> <DATABASE_ID>
FDB010758
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2C(CO)OC(OC3=CC(O)=C4C(OC(C5=CC=C(O)C=C5)=C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5OC(=O)\C=C\C5=CC(O)=C(O)C=C5)C4=O)=C3)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C48H56O29/c49-12-24-30(58)34(62)38(66)46(70-24)75-41-27(15-52)73-45(39(67)37(41)65)68-19-10-22(56)29-23(11-19)69-40(17-3-5-18(53)6-4-17)42(33(29)61)76-48-44(36(64)32(60)26(14-51)72-48)77-47-43(35(63)31(59)25(13-50)71-47)74-28(57)8-2-16-1-7-20(54)21(55)9-16/h1-11,24-27,30-32,34-39,41,43-56,58-60,62-67H,12-15H2/b8-2+
> <INCHI_KEY>
CZBTUCJIUINASC-KRXBUXKQSA-N
> <FORMULA>
C48H56O29
> <MOLECULAR_WEIGHT>
1096.9408
> <EXACT_MASS>
1096.29072583
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
104.6178480718739
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-({2-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
> <ALOGPS_LOGP>
0.14
> <JCHEM_LOGP>
-3.2242492843333337
> <ALOGPS_LOGS>
-2.34
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.644161899470445
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.069304176434416
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858406543472855
> <JCHEM_POLAR_SURFACE_AREA>
470.35000000000025
> <JCHEM_REFRACTIVITY>
247.79510000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.01e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010758
> <GENERIC_NAME>
Kaempferol 3-(2'''-caffeoylsophoroside) 7-cellobioside
$$$$