Mrv0541 05061312122D
51 56 0 0 0 0 999 V2000
-2.1434 2.0625 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
-2.8579 2.4750 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
-1.4289 0.0000 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
-7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 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 2.0625 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
3.5724 -1.2375 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
1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 2.0625 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 0.0000 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
3.5724 -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
-6.4302 1.2375 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
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 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
2.8579 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
-5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 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
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 2.0625 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
4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 0.8250 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
2.1434 1.2375 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
-5.7158 0.0000 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
-0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 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 1.2375 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
-5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 2 0 0 0 0
9 1 2 0 0 0 0
9 2 1 0 0 0 0
10 3 2 0 0 0 0
10 4 1 0 0 0 0
11 5 1 0 0 0 0
12 8 1 0 0 0 0
13 5 2 0 0 0 0
13 9 1 0 0 0 0
14 6 1 0 0 0 0
15 7 1 0 0 0 0
16 11 1 0 0 0 0
19 12 1 0 0 0 0
20 14 1 0 0 0 0
21 15 1 0 0 0 0
22 16 2 0 0 0 0
22 17 1 0 0 0 0
23 17 2 0 0 0 0
23 18 1 0 0 0 0
24 20 1 0 0 0 0
25 21 1 0 0 0 0
26 19 1 0 0 0 0
27 24 1 0 0 0 0
28 25 1 0 0 0 0
29 16 1 0 0 0 0
29 18 2 0 0 0 0
30 17 1 0 0 0 0
30 26 1 0 0 0 0
31 18 1 0 0 0 0
31 27 1 0 0 0 0
32 28 1 0 0 0 0
33 6 1 0 0 0 0
34 7 1 0 0 0 0
35 11 2 0 0 0 0
36 12 1 0 0 0 0
37 19 1 0 0 0 0
38 20 1 0 0 0 0
39 21 1 0 0 0 0
40 22 1 0 0 0 0
41 23 1 0 0 0 0
42 24 1 0 0 0 0
43 25 1 0 0 0 0
44 26 1 0 0 0 0
45 27 1 0 0 0 0
46 28 1 0 0 0 0
47 8 1 0 0 0 0
47 30 1 0 0 0 0
48 10 1 0 0 0 0
48 32 1 0 0 0 0
49 13 1 0 0 0 0
49 29 1 0 0 0 0
50 14 1 0 0 0 0
50 31 1 0 0 0 0
51 15 1 0 0 0 0
51 32 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020706
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OCC(O)C(O)C4O)=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C32H38O19/c33-6-14-20(38)24(42)27(45)31(50-14)18-23(41)17(30-26(44)19(37)12(36)8-47-30)22(40)16-11(35)5-13(49-29(16)18)9-1-3-10(4-2-9)48-32-28(46)25(43)21(39)15(7-34)51-32/h1-5,12,14-15,19-21,24-28,30-34,36-46H,6-8H2
> <INCHI_KEY>
JUJNPKAGUBZERG-UHFFFAOYSA-N
> <FORMULA>
C32H38O19
> <MOLECULAR_WEIGHT>
726.6327
> <EXACT_MASS>
726.200729034
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
70.48105626247194
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one
> <ALOGPS_LOGP>
-1.21
> <JCHEM_LOGP>
-4.445685827666665
> <ALOGPS_LOGS>
-1.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.840074658108295
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.764060803611098
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953456291944
> <JCHEM_POLAR_SURFACE_AREA>
326.2100000000001
> <JCHEM_REFRACTIVITY>
165.3324000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.12e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020706
> <GENERIC_NAME>
Isoschaftoside 4'-glucoside
$$$$