Mrv0541 02241221542D
34 37 0 0 0 0 999 V2000
1.4279 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4279 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4279 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2866 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2866 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5716 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5716 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5716 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2866 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1444 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1444 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2867 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2867 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2867 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 17 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 21 2 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 32 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 31 1 0 0 0 0
28 29 1 0 0 0 0
28 34 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021689
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(C(O)C(O)C1O)C(O)=O)C=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C22H20O12/c1-31-14-4-8(2-3-10(14)23)13-7-12(25)16-11(24)5-9(6-15(16)33-13)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)
> <INCHI_KEY>
VLYLVFHVHHGXHX-UHFFFAOYSA-N
> <FORMULA>
C22H20O12
> <MOLECULAR_WEIGHT>
476.387
> <EXACT_MASS>
476.095476104
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
45.266518137900746
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.05
> <JCHEM_LOGP>
0.6012243126666668
> <ALOGPS_LOGS>
-2.67
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.432707542989167
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.739209025889683
> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826778068572
> <JCHEM_POLAR_SURFACE_AREA>
192.44
> <JCHEM_REFRACTIVITY>
111.38889999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.03e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021689
> <GENERIC_NAME>
Chrysoeriol 7-glucuronide
$$$$