Mrv0541 05061309442D
53 58 0 0 0 0 999 V2000
-1.4289 -4.9500 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
3.5724 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 -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
-0.7145 -5.3625 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
2.8579 0.0000 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
4.2868 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
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
-0.7145 -6.1875 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
2.8579 -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 -6.6000 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
3.5724 -3.7125 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
-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
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
0.7145 -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
2.8579 -2.4750 0.0000 C 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
5.0013 -0.4125 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 -6.6000 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 -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 -7.4250 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
4.2868 -4.1250 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
-2.8579 0.8250 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 -4.9500 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
-0.7145 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
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
4 3 2 0 0 0 0
9 1 1 0 0 0 0
10 2 1 0 0 0 0
11 3 1 0 0 0 0
11 5 2 0 0 0 0
12 6 2 0 0 0 0
12 7 1 0 0 0 0
13 4 1 0 0 0 0
14 5 1 0 0 0 0
14 13 2 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 15 2 0 0 0 0
18 16 1 0 0 0 0
19 9 1 0 0 0 0
20 10 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 23 1 0 0 0 0
27 24 1 0 0 0 0
28 25 1 0 0 0 0
29 11 1 0 0 0 0
30 22 1 0 0 0 0
30 29 2 0 0 0 0
31 26 1 0 0 0 0
32 27 1 0 0 0 0
33 28 1 0 0 0 0
34 13 1 0 0 0 0
35 14 1 0 0 0 0
36 15 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 2 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 31 1 0 0 0 0
48 9 1 0 0 0 0
48 31 1 0 0 0 0
49 10 1 0 0 0 0
49 32 1 0 0 0 0
50 12 1 0 0 0 0
50 32 1 0 0 0 0
51 16 1 0 0 0 0
51 29 1 0 0 0 0
52 17 1 0 0 0 0
52 33 1 0 0 0 0
53 30 1 0 0 0 0
53 33 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016376
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3
> <INCHI_KEY>
BFCXCFJUDBNEMU-UHFFFAOYSA-N
> <FORMULA>
C33H40O20
> <MOLECULAR_WEIGHT>
756.6587
> <EXACT_MASS>
756.21129372
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
72.82670565762346
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.33
> <JCHEM_LOGP>
-2.0899191016666654
> <ALOGPS_LOGS>
-2.13
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.746725373129907
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.10707920651086
> <JCHEM_PKA_STRONGEST_BASIC>
-3.676830453386204
> <JCHEM_POLAR_SURFACE_AREA>
324.4400000000001
> <JCHEM_REFRACTIVITY>
170.7458000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.58e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016376
> <GENERIC_NAME>
Quercetin 3-robinobioside 7-rhamnoside
$$$$