Mrv0541 05061309532D
31 34 0 0 0 0 999 V2000
-2.1434 1.2375 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
-1.4289 0.0000 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
1.4289 0.8250 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
-1.4289 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
-2.1434 -0.4125 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
2.1434 1.2375 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
-0.7145 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 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
1.4289 2.4750 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
2.1434 2.0625 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
-3.5724 -0.4125 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
0.0000 3.3000 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
5.7158 0.8250 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
1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 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
2 1 2 0 0 0 0
7 1 1 0 0 0 0
7 3 2 0 0 0 0
8 2 1 0 0 0 0
9 3 1 0 0 0 0
9 8 2 0 0 0 0
10 4 1 0 0 0 0
11 5 2 0 0 0 0
12 6 1 0 0 0 0
13 4 2 0 0 0 0
13 7 1 0 0 0 0
14 5 1 0 0 0 0
15 10 1 0 0 0 0
15 14 2 0 0 0 0
16 12 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 11 1 0 0 0 0
19 17 2 0 0 0 0
20 18 1 0 0 0 0
21 8 1 0 0 0 0
22 9 1 0 0 0 0
23 10 2 0 0 0 0
24 11 1 0 0 0 0
25 12 1 0 0 0 0
26 16 1 0 0 0 0
27 17 1 0 0 0 0
28 18 1 0 0 0 0
29 6 1 0 0 0 0
29 20 1 0 0 0 0
30 13 1 0 0 0 0
30 14 1 0 0 0 0
31 19 1 0 0 0 0
31 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016699
> <DATABASE_NAME>
foodb
> <SMILES>
OC1COC(OC2=C(O)C3=C(OC(=CC3=O)C3=CC(O)=C(O)C=C3)C=C2O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C20H18O11/c21-8-2-1-7(3-9(8)22)13-4-10(23)15-14(30-13)5-11(24)19(17(15)27)31-20-18(28)16(26)12(25)6-29-20/h1-5,12,16,18,20-22,24-28H,6H2
> <INCHI_KEY>
ROVSWYFYBQYCAJ-UHFFFAOYSA-N
> <FORMULA>
C20H18O11
> <MOLECULAR_WEIGHT>
434.3503
> <EXACT_MASS>
434.084911418
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
41.679215860944716
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-4H-chromen-4-one
> <ALOGPS_LOGP>
0.71
> <JCHEM_LOGP>
0.4618253389999998
> <ALOGPS_LOGS>
-2.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.669214011426543
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.007288593039783
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985443108088
> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998
> <JCHEM_REFRACTIVITY>
103.0576
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.12e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016699
> <GENERIC_NAME>
6-Hydroxyluteolin 6-xyloside
$$$$