Mrv1533005141521382D
21 20 0 0 0 0 999 V2000
-4.1467 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8612 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4322 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7177 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2888 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 1.3184 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
10 9 1 4 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
M CHG 1 21 -1
M END
> <DATABASE_ID>
FDB030281
> <DATABASE_NAME>
foodb
> <SMILES>
[O-]C(=O)CCCCCCCC=CCCCCCCCC=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,17H,3-16H2,(H,20,21)/p-1
> <INCHI_KEY>
SNOSCANYFCXCGY-UHFFFAOYSA-M
> <FORMULA>
C18H31O3
> <MOLECULAR_WEIGHT>
295.444
> <EXACT_MASS>
295.227868438
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
52
> <JCHEM_AVERAGE_POLARIZABILITY>
37.22935387464908
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
18-oxooctadec-9-enoate
> <ALOGPS_LOGP>
5.97
> <JCHEM_LOGP>
5.304940433666668
> <ALOGPS_LOGS>
-6.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
17.78551183539805
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283904246
> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999532097
> <JCHEM_POLAR_SURFACE_AREA>
57.2
> <JCHEM_REFRACTIVITY>
98.9793
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.72e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
18-oxooctadec-9-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030281
> <GENERIC_NAME>
18-oxo-oleate
$$$$