Mrv0541 05061311472D
28 29 0 0 0 0 999 V2000
-6.4302 4.5375 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
-5.0013 1.2375 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
0.0000 0.0000 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
-4.2868 3.3000 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
-5.7158 2.4750 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 0.8250 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
-5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 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
-2.1434 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 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
-0.7145 1.2375 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
1.4289 0.8250 0.0000 C 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
-2.1434 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
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 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
2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 3 2 0 0 0 0
7 4 2 0 0 0 0
8 5 2 0 0 0 0
13 3 1 0 0 0 0
13 4 1 0 0 0 0
13 9 2 0 0 0 0
14 5 1 0 0 0 0
14 10 2 0 0 0 0
15 6 1 0 0 0 0
15 11 1 0 0 0 0
16 11 1 0 0 0 0
16 12 1 0 0 0 0
17 7 1 0 0 0 0
18 8 1 0 0 0 0
19 12 1 0 0 0 0
19 14 1 0 0 0 0
20 9 1 0 0 0 0
20 17 2 0 0 0 0
21 10 1 0 0 0 0
21 18 2 0 0 0 0
22 15 2 0 0 0 0
23 16 2 0 0 0 0
24 17 1 0 0 0 0
25 18 1 0 0 0 0
26 19 1 0 0 0 0
27 1 1 0 0 0 0
27 20 1 0 0 0 0
28 2 1 0 0 0 0
28 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020081
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=CC(\C=C/C(=O)CC(=O)CC(O)C2=CC(OC)=C(O)C=C2)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C21H22O7/c1-27-20-9-13(4-7-17(20)24)3-6-15(22)11-16(23)12-19(26)14-5-8-18(25)21(10-14)28-2/h3-10,19,24-26H,11-12H2,1-2H3/b6-3-
> <INCHI_KEY>
NKDVMZOMVJQUDC-UTCJRWHESA-N
> <FORMULA>
C21H22O7
> <MOLECULAR_WEIGHT>
386.3952
> <EXACT_MASS>
386.136553058
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
39.26999922366218
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1Z)-7-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione
> <ALOGPS_LOGP>
2.94
> <JCHEM_LOGP>
2.9690974543333333
> <ALOGPS_LOGS>
-4.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.648390658510033
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.077313832691132
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1226934086680886
> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002
> <JCHEM_REFRACTIVITY>
104.07879999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.80e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-7-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020081
> <GENERIC_NAME>
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione
$$$$