Mrv0541 05061308042D
21 21 0 0 0 0 999 V2000
-7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 2.0625 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
-4.2868 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
-3.5724 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
-2.8579 0.8250 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
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
-0.7145 1.2375 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
0.0000 0.8250 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 1.2375 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
-2.1434 2.0625 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
-1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
10 9 2 0 0 0 0
13 1 1 0 0 0 0
13 2 1 0 0 0 0
13 7 1 0 0 0 0
14 9 1 0 0 0 0
14 11 2 0 0 0 0
14 12 1 0 0 0 0
15 10 1 0 0 0 0
16 11 1 0 0 0 0
16 15 2 0 0 0 0
17 8 1 0 0 0 0
18 15 1 0 0 0 0
19 17 2 0 0 0 0
20 3 1 0 0 0 0
20 16 1 0 0 0 0
21 12 1 0 0 0 0
21 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB013332
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=CC(COC(=O)CCCCCC(C)C)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C17H26O4/c1-13(2)7-5-4-6-8-17(19)21-12-14-9-10-15(18)16(11-14)20-3/h9-11,13,18H,4-8,12H2,1-3H3
> <INCHI_KEY>
BXBVPYSHEOQGHP-UHFFFAOYSA-N
> <FORMULA>
C17H26O4
> <MOLECULAR_WEIGHT>
294.3859
> <EXACT_MASS>
294.18310932
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
34.1147698844614
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4-hydroxy-3-methoxyphenyl)methyl 7-methyloctanoate
> <ALOGPS_LOGP>
4.54
> <JCHEM_LOGP>
4.39618314
> <ALOGPS_LOGS>
-3.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.914333183815877
> <JCHEM_PKA_STRONGEST_BASIC>
-4.890495145486075
> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005
> <JCHEM_REFRACTIVITY>
82.64999999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.60e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4-hydroxy-3-methoxyphenyl)methyl 7-methyloctanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013332
> <GENERIC_NAME>
Nordihydrocapsiate
$$$$