Mrv1652305221920322D
40 43 0 0 1 0 999 V2000
-0.7145 -2.8875 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
4.2868 0.0000 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
-0.7145 -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
3.5724 3.7125 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
3.5724 1.2375 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
0.0000 -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
4.2868 3.3000 0.0000 C 0 0 2 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
5.0013 3.7125 0.0000 C 0 0 2 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
5.7158 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 2 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
5.0013 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 4.5375 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
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 4.5375 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
6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.0625 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
2.8579 -1.6500 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
5.0013 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
4.2868 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
9 3 1 0 0 0 0
9 5 2 0 0 0 0
10 6 2 0 0 0 0
10 7 1 0 0 0 0
11 5 1 0 0 0 0
12 4 1 0 0 0 0
12 11 2 0 0 0 0
13 6 1 0 0 0 0
14 7 2 0 0 0 0
15 8 1 6 0 0 0
16 13 2 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 19 1 0 0 0 0
21 9 1 0 0 0 0
22 18 1 0 0 0 0
22 21 2 0 0 0 0
23 20 1 0 0 0 0
24 8 1 0 0 0 0
25 10 1 0 0 0 0
26 11 1 0 0 0 0
17 27 1 1 0 0 0
28 18 2 0 0 0 0
19 29 1 1 0 0 0
20 30 1 1 0 0 0
31 1 1 0 0 0 0
31 13 1 0 0 0 0
32 2 1 0 0 0 0
32 22 1 0 0 0 0
33 14 1 0 0 0 0
33 21 1 0 0 0 0
34 12 1 0 0 0 0
23 34 1 6 0 0 0
35 15 1 0 0 0 0
35 23 1 0 0 0 0
15 36 1 1 0 0 0
17 37 1 6 0 0 0
19 38 1 1 0 0 0
20 39 1 6 0 0 0
23 40 1 1 0 0 0
M END
> <DATABASE_ID>
FDB016374
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=C(O)C=C(C=C2)C2=C(OC)C(=O)C3=C(OC)C=C(O)C=C3O2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C23H24O12/c1-31-13-6-10(25)7-14-16(13)18(28)22(32-2)21(33-14)9-3-4-12(11(26)5-9)34-23-20(30)19(29)17(27)15(8-24)35-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19+,20-,23-/m1/s1
> <INCHI_KEY>
CDYUZFASKHTVED-BPAZWDACSA-N
> <FORMULA>
C23H24O12
> <MOLECULAR_WEIGHT>
492.4295
> <EXACT_MASS>
492.126776232
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
59
> <JCHEM_AVERAGE_POLARIZABILITY>
48.05237088020043
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7-hydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,5-dimethoxy-4H-chromen-4-one
> <ALOGPS_LOGP>
0.68
> <JCHEM_LOGP>
-0.5030471840000007
> <ALOGPS_LOGS>
-2.93
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.323282567122384
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.378368157666576
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549038426
> <JCHEM_POLAR_SURFACE_AREA>
184.59999999999997
> <JCHEM_REFRACTIVITY>
118.24009999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.79e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3,5-dimethoxychromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016374
> <GENERIC_NAME>
3,5-Dimethylquercetin glucoside
$$$$