Mrv0541 05061311302D
37 40 0 0 0 0 999 V2000
-2.1434 -3.7125 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
6.4302 4.5375 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
4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 3.7125 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 2.4750 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
3.5724 1.2375 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
-2.1434 -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
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 3.3000 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
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
2.1434 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
2.8579 2.4750 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 -1.2375 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
0.0000 0.0000 0.0000 C 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
2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 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 -1.6500 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
-1.4289 -2.4750 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
1.4289 0.0000 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
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
9 8 2 0 0 0 0
13 1 1 0 0 0 0
14 2 1 0 0 0 0
15 4 2 0 0 0 0
15 5 1 0 0 0 0
16 6 2 0 0 0 0
16 7 1 0 0 0 0
17 8 1 0 0 0 0
17 10 2 0 0 0 0
18 9 1 0 0 0 0
19 11 2 0 0 0 0
19 15 1 0 0 0 0
20 10 1 0 0 0 0
20 18 2 0 0 0 0
21 12 1 0 0 0 0
22 18 1 0 0 0 0
22 19 1 0 0 0 0
23 21 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 13 2 0 0 0 0
28 14 2 0 0 0 0
29 22 2 0 0 0 0
30 23 1 0 0 0 0
31 24 1 0 0 0 0
32 3 1 0 0 0 0
32 16 1 0 0 0 0
33 12 1 0 0 0 0
33 13 1 0 0 0 0
34 11 1 0 0 0 0
34 20 1 0 0 0 0
35 14 1 0 0 0 0
35 25 1 0 0 0 0
36 17 1 0 0 0 0
36 26 1 0 0 0 0
37 21 1 0 0 0 0
37 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019587
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3OC(COC(C)=O)C(O)C(O)C3OC(C)=O)=C2)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C26H26O11/c1-13(27)33-12-21-23(30)24(31)25(35-14(2)28)26(37-21)36-17-8-9-18-20(10-17)34-11-19(22(18)29)15-4-6-16(32-3)7-5-15/h4-11,21,23-26,30-31H,12H2,1-3H3
> <INCHI_KEY>
WAYQNCRYBDCMOP-UHFFFAOYSA-N
> <FORMULA>
C26H26O11
> <MOLECULAR_WEIGHT>
514.478
> <EXACT_MASS>
514.147511674
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
51.69075014825385
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[5-(acetyloxy)-3,4-dihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate
> <ALOGPS_LOGP>
2.11
> <JCHEM_LOGP>
1.4905144946666666
> <ALOGPS_LOGS>
-3.68
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.130803434920345
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.700150528458966
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6498249724529446
> <JCHEM_POLAR_SURFACE_AREA>
147.04999999999998
> <JCHEM_REFRACTIVITY>
124.63169999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.09e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[5-(acetyloxy)-3,4-dihydroxy-6-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019587
> <GENERIC_NAME>
Formononetin 7-(2'',6''-diacetylglucoside)
$$$$