Mrv0541 05061306492D
25 26 0 0 0 0 999 V2000
-0.7145 -1.2375 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
-4.2868 -2.4750 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
-3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 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
-5.7158 -1.6500 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
-6.4302 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
-4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 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
-6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 0.8250 0.0000 C 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
-9.2881 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 1.2375 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
-7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 5 1 0 0 0 0
8 6 2 0 0 0 0
10 9 1 0 0 0 0
13 1 2 0 0 0 0
13 2 1 0 0 0 0
14 3 1 0 0 0 0
14 5 1 0 0 0 0
14 9 2 0 0 0 0
15 11 2 0 0 0 0
15 12 1 0 0 0 0
16 6 1 0 0 0 0
17 7 1 0 0 0 0
17 13 1 0 0 0 0
18 11 1 0 0 0 0
18 16 2 0 0 0 0
19 12 2 0 0 0 0
19 16 1 0 0 0 0
20 8 1 0 0 0 0
21 17 1 0 0 0 0
22 20 2 0 0 0 0
23 4 1 0 0 0 0
23 15 1 0 0 0 0
24 10 1 0 0 0 0
24 18 1 0 0 0 0
25 19 1 0 0 0 0
25 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB010941
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(OC\C=C(/C)CCC(O)C(C)=C)=C2C=CC(=O)OC2=C1
> <INCHI_IDENTIFIER>
InChI=1S/C20H24O5/c1-13(2)17(21)7-5-14(3)9-10-24-18-11-15(23-4)12-19-16(18)6-8-20(22)25-19/h6,8-9,11-12,17,21H,1,5,7,10H2,2-4H3/b14-9+
> <INCHI_KEY>
KQPVSSJMHATTGK-NTEUORMPSA-N
> <FORMULA>
C20H24O5
> <MOLECULAR_WEIGHT>
344.4016
> <EXACT_MASS>
344.162373878
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
37.708928572631194
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-7-methoxy-2H-chromen-2-one
> <ALOGPS_LOGP>
3.41
> <JCHEM_LOGP>
3.3161000519999995
> <ALOGPS_LOGS>
-4.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.09893432016619
> <JCHEM_PKA_STRONGEST_BASIC>
-1.4430000354614774
> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001
> <JCHEM_REFRACTIVITY>
97.83879999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.08e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-7-methoxychromen-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010941
> <GENERIC_NAME>
5-(6-Hydroxy-3,7-dimethyl-2,7-octadienyloxy)-7-methoxycoumarin
$$$$