Mrv0541 05061312002D
24 24 0 0 0 0 999 V2000
-10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 1.2375 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
-7.8592 1.2375 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
-6.4302 1.2375 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
-5.0013 1.2375 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
-3.5724 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
-0.7145 1.2375 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
-1.4289 0.8250 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
0.7145 1.2375 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
-2.1434 1.2375 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
1.4289 0.8250 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
2.1434 -0.4125 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
3 1 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
15 13 1 0 0 0 0
16 14 2 0 0 0 0
18 13 1 0 0 0 0
18 14 1 0 0 0 0
18 17 2 0 0 0 0
19 12 1 0 0 0 0
19 15 1 0 0 0 0
20 16 1 0 0 0 0
21 17 1 0 0 0 0
21 20 2 0 0 0 0
22 19 2 0 0 0 0
23 20 1 0 0 0 0
24 2 1 0 0 0 0
24 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020435
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCC(=O)CCC1=CC(OC)=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h14,16-17,23H,3-13,15H2,1-2H3
> <INCHI_KEY>
XNBUKRQGYHYOOP-UHFFFAOYSA-N
> <FORMULA>
C21H34O3
> <MOLECULAR_WEIGHT>
334.4929
> <EXACT_MASS>
334.250794954
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
41.75796053307624
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
> <ALOGPS_LOGP>
6.99
> <JCHEM_LOGP>
6.625605537666666
> <ALOGPS_LOGS>
-5.57
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.945876306662475
> <JCHEM_PKA_STRONGEST_BASIC>
-4.890618725191209
> <JCHEM_POLAR_SURFACE_AREA>
46.53
> <JCHEM_REFRACTIVITY>
99.99769999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.01e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020435
> <GENERIC_NAME>
[10]-Paradol
$$$$