Mrv0541 05061305252D
22 24 0 0 0 0 999 V2000
7.1447 -2.4750 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
5.0013 -2.8875 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
0.7145 -0.4125 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
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -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
2.1434 -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
5.7158 -1.6500 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
5.7158 -2.4750 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
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 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
3 2 2 0 0 0 0
8 2 1 0 0 0 0
8 4 2 0 0 0 0
9 5 2 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 5 1 0 0 0 0
11 10 2 0 0 0 0
12 4 1 0 0 0 0
13 7 1 0 0 0 0
14 3 1 0 0 0 0
14 12 2 0 0 0 0
15 6 2 0 0 0 0
15 10 1 0 0 0 0
16 8 1 0 0 0 0
16 13 1 0 0 0 0
17 9 1 0 0 0 0
18 11 1 0 0 0 0
19 12 1 0 0 0 0
20 13 1 0 0 0 0
21 1 1 0 0 0 0
21 14 1 0 0 0 0
22 15 1 0 0 0 0
22 16 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002573
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=C(C=C1)C1OC2=CC(O)=CC(O)=C2CC1O
> <INCHI_IDENTIFIER>
InChI=1S/C16H16O6/c1-21-14-3-2-8(4-12(14)19)16-13(20)7-10-11(18)5-9(17)6-15(10)22-16/h2-6,13,16-20H,7H2,1H3
> <INCHI_KEY>
ZHDMPVIDHWJGTN-UHFFFAOYSA-N
> <FORMULA>
C16H16O6
> <MOLECULAR_WEIGHT>
304.2946
> <EXACT_MASS>
304.094688244
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
30.28598518688749
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
> <ALOGPS_LOGP>
1.31
> <JCHEM_LOGP>
1.941001071333333
> <ALOGPS_LOGS>
-2.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.904755679630084
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.273445507560783
> <JCHEM_PKA_STRONGEST_BASIC>
-3.290208980895425
> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001
> <JCHEM_REFRACTIVITY>
78.48200000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.29e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002573
> <GENERIC_NAME>
4'-Methylcatechin
$$$$