Mrv0541 05061307162D
53 58 0 0 0 0 999 V2000
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 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
-2.8579 -1.6500 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
0.7145 -5.3625 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
2.1434 -0.4125 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 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 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
1.4289 -4.9500 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
1.4289 0.0000 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 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -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
2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 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
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
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.6000 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
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 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
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 O 0 0 0 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
0.0000 -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 -7.4250 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
2.1434 -1.2375 0.0000 O 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
2.1434 -3.7125 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
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -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
3 1 1 0 0 0 0
4 2 2 0 0 0 0
13 1 2 0 0 0 0
13 2 1 0 0 0 0
14 5 2 0 0 0 0
14 6 1 0 0 0 0
15 7 2 0 0 0 0
15 8 1 0 0 0 0
16 3 2 0 0 0 0
16 4 1 0 0 0 0
17 9 2 0 0 0 0
17 10 1 0 0 0 0
18 9 1 0 0 0 0
19 11 1 0 0 0 0
20 5 1 0 0 0 0
21 6 2 0 0 0 0
22 7 1 0 0 0 0
23 8 2 0 0 0 0
24 11 1 0 0 0 0
24 13 1 0 0 0 0
25 10 2 0 0 0 0
26 12 1 0 0 0 0
27 18 2 0 0 0 0
27 19 1 0 0 0 0
27 25 1 0 0 0 0
28 20 2 0 0 0 0
28 21 1 0 0 0 0
29 22 2 0 0 0 0
29 23 1 0 0 0 0
31 30 1 0 0 0 0
32 26 1 0 0 0 0
32 30 1 0 0 0 0
33 14 1 0 0 0 0
34 15 1 0 0 0 0
35 31 1 0 0 0 0
36 16 1 0 0 0 0
37 18 1 0 0 0 0
38 19 2 0 0 0 0
39 20 1 0 0 0 0
40 21 1 0 0 0 0
41 22 1 0 0 0 0
42 23 1 0 0 0 0
43 28 1 0 0 0 0
44 29 1 0 0 0 0
45 30 1 0 0 0 0
46 31 1 0 0 0 0
47 33 2 0 0 0 0
48 34 2 0 0 0 0
49 12 1 0 0 0 0
49 33 1 0 0 0 0
50 17 1 0 0 0 0
50 35 1 0 0 0 0
51 24 1 0 0 0 0
51 25 1 0 0 0 0
52 26 1 0 0 0 0
52 35 1 0 0 0 0
53 32 1 0 0 0 0
53 34 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011754
> <DATABASE_NAME>
foodb
> <SMILES>
OC1C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC1OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C35H30O18/c36-16-3-1-13(2-4-16)24-11-19(38)27-18(37)9-17(10-25(27)51-24)50-35-31(46)30(45)32(53-34(48)15-7-22(41)29(44)23(42)8-15)26(52-35)12-49-33(47)14-5-20(39)28(43)21(40)6-14/h1-10,24,26,30-32,35-37,39-46H,11-12H2
> <INCHI_KEY>
ZSOGABTVFMGBCT-UHFFFAOYSA-N
> <FORMULA>
C35H30O18
> <MOLECULAR_WEIGHT>
738.6019
> <EXACT_MASS>
738.143214156
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
69.93002872535521
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
3.18
> <JCHEM_LOGP>
3.736247724333333
> <ALOGPS_LOGS>
-3.36
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.368530191343288
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.791352402206064
> <JCHEM_PKA_STRONGEST_BASIC>
-3.914543028499712
> <JCHEM_POLAR_SURFACE_AREA>
299.66
> <JCHEM_REFRACTIVITY>
174.9636000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.24e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011754
> <GENERIC_NAME>
Prunin 4'',6''-digallate
$$$$