Mrv1533007131513442D
37 40 0 0 1 0 999 V2000
5.0013 -1.2375 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
5.7158 -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
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
0.7145 4.5375 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
1.4289 0.0000 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
6.4302 -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
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
2.1434 1.2375 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
2.8579 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 2 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 1 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 2.4750 0.0000 C 0 0 2 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 -0.4125 0.0000 O 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
7.1447 -0.0000 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
-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
0.7145 1.2375 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
2.1434 2.0625 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
0.0000 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
8 1 1 0 0 0 0
8 3 2 0 0 0 0
9 4 2 0 0 0 0
9 5 1 0 0 0 0
10 2 1 0 0 0 0
11 3 1 0 0 0 0
11 10 2 0 0 0 0
12 6 1 0 0 0 0
13 6 2 0 0 0 0
13 8 1 0 0 0 0
14 4 1 0 0 0 0
15 5 2 0 0 0 0
16 7 1 0 0 0 0
17 12 1 0 0 0 0
17 14 2 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 7 1 0 0 0 0
23 9 1 0 0 0 0
24 10 1 0 0 0 0
25 11 1 0 0 0 0
26 12 2 0 0 0 0
18 27 1 6 0 0 0
19 28 1 6 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 15 1 0 0 0 0
21 31 1 1 0 0 0
32 16 1 0 0 0 0
32 21 1 0 0 0 0
33 16 1 0 0 0 0
18 34 1 1 0 0 0
19 35 1 6 0 0 0
36 20 1 0 0 0 0
21 37 1 6 0 0 0
M END
> <DATABASE_ID>
FDB006319
> <DATABASE_NAME>
foodb
> <SMILES>
[H]C1(CO)O[C@@]([H])(OC2=CC(O)=CC3=C2C(=O)C=C(O3)C2=CC(O)=C(O)C=C2)C([H])(O)[C@@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-15-5-9(23)4-14-17(15)12(26)6-13(30-14)8-1-2-10(24)11(25)3-8/h1-6,16,18-25,27-29H,7H2/t16?,18-,19+,20?,21-/m1/s1
> <INCHI_KEY>
KBGKQZVCLWKUDQ-NFRVFMFJSA-N
> <FORMULA>
C21H20O11
> <MOLECULAR_WEIGHT>
448.38
> <EXACT_MASS>
448.100561464
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
52
> <JCHEM_AVERAGE_POLARIZABILITY>
43.23291142181357
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
> <ALOGPS_LOGP>
0.55
> <JCHEM_LOGP>
-0.5149442813333336
> <ALOGPS_LOGS>
-2.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.706108030006678
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.525740014859677
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923463095067
> <JCHEM_POLAR_SURFACE_AREA>
186.36999999999998
> <JCHEM_REFRACTIVITY>
107.03919999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.14e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
luteolin 5-glucoside
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB006319
> <GENERIC_NAME>
Luteolin 5-glucoside
$$$$