Mrv0541 05061307252D
36 39 0 0 0 0 999 V2000
7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 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
5.0013 -1.2375 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
2.1434 -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
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
2.1434 1.2375 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
6.4302 -0.4125 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
2.8579 0.8250 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
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 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
1.4289 -2.4750 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
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 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
7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 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 -1.2375 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
2.1434 -3.7125 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
5.7158 -2.4750 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
3.5724 -0.4125 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
8 3 2 0 0 0 0
8 4 1 0 0 0 0
9 5 2 0 0 0 0
9 6 1 0 0 0 0
10 5 1 0 0 0 0
11 7 1 0 0 0 0
12 7 2 0 0 0 0
12 8 1 0 0 0 0
13 6 2 0 0 0 0
14 3 1 0 0 0 0
15 4 2 0 0 0 0
16 10 2 0 0 0 0
16 11 1 0 0 0 0
16 13 1 0 0 0 0
17 14 2 0 0 0 0
17 15 1 0 0 0 0
19 18 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 21 1 0 0 0 0
23 20 1 0 0 0 0
24 10 1 0 0 0 0
25 11 2 0 0 0 0
26 17 1 0 0 0 0
27 18 1 0 0 0 0
28 19 1 0 0 0 0
29 20 1 0 0 0 0
30 22 2 0 0 0 0
31 22 1 0 0 0 0
32 1 1 0 0 0 0
32 14 1 0 0 0 0
33 2 1 0 0 0 0
33 15 1 0 0 0 0
34 9 1 0 0 0 0
34 23 1 0 0 0 0
35 12 1 0 0 0 0
35 13 1 0 0 0 0
36 21 1 0 0 0 0
36 23 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012089
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=CC(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1
> <INCHI_IDENTIFIER>
InChI=1S/C23H22O13/c1-32-14-3-8(4-15(33-2)17(14)26)12-7-11(25)16-10(24)5-9(6-13(16)35-12)34-23-20(29)18(27)19(28)21(36-23)22(30)31/h3-7,18-21,23-24,26-29H,1-2H3,(H,30,31)
> <INCHI_KEY>
HJWFFBNADKDQPV-UHFFFAOYSA-N
> <FORMULA>
C23H22O13
> <MOLECULAR_WEIGHT>
506.413
> <EXACT_MASS>
506.10604079
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
48.22644555279571
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.04
> <JCHEM_LOGP>
0.4435530470000002
> <ALOGPS_LOGS>
-2.74
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.265734794217966
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7391965126884172
> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826778068572
> <JCHEM_POLAR_SURFACE_AREA>
201.66999999999996
> <JCHEM_REFRACTIVITY>
117.85209999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.30e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012089
> <GENERIC_NAME>
Tricin 7-glucuronoside
$$$$