Mrv0541 05061308042D
22 22 0 0 0 0 999 V2000
5.0013 0.4125 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
-5.0013 -0.4125 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 0.8250 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
0.7145 0.4125 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
0.0000 0.8250 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
-3.5724 2.0625 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
-2.1434 0.4125 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
-2.8579 0.8250 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
-4.2868 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
-5.0013 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 0.4125 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
9 7 1 0 0 0 0
11 10 2 0 0 0 0
14 1 1 0 0 0 0
14 2 1 0 0 0 0
14 8 1 0 0 0 0
15 10 1 0 0 0 0
15 12 2 0 0 0 0
15 13 1 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
17 16 2 0 0 0 0
18 9 1 0 0 0 0
19 16 1 0 0 0 0
20 18 2 0 0 0 0
21 3 1 0 0 0 0
21 17 1 0 0 0 0
22 13 1 0 0 0 0
22 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB013334
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=CC(COC(=O)CCCCCCC(C)C)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C18H28O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h10-12,14,19H,4-9,13H2,1-3H3
> <INCHI_KEY>
RBCYRZPENADQGZ-UHFFFAOYSA-N
> <FORMULA>
C18H28O4
> <MOLECULAR_WEIGHT>
308.4125
> <EXACT_MASS>
308.198759384
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
36.524587710069056
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4-hydroxy-3-methoxyphenyl)methyl 8-methylnonanoate
> <ALOGPS_LOGP>
5.00
> <JCHEM_LOGP>
4.840751805
> <ALOGPS_LOGS>
-4.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.914333183815877
> <JCHEM_PKA_STRONGEST_BASIC>
-4.890495145485763
> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005
> <JCHEM_REFRACTIVITY>
87.25099999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.29e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4-hydroxy-3-methoxyphenyl)methyl 8-methylnonanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013334
> <GENERIC_NAME>
Dihydrocapsiate
$$$$