Mrv1652305221921042D
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
-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
3.7125 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
4.4270 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
5.1414 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
5.8559 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
0.8546 2.1434 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
-1.2888 2.5559 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
7.2849 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
7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 1.3184 0.0000 O 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 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 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 2 0 0 0 0
10 8 1 0 0 0 0
11 3 1 0 0 0 0
9 12 1 4 0 0 0
13 10 1 0 0 0 0
14 11 1 0 0 0 0
15 12 2 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
15 17 1 4 0 0 0
18 16 1 0 0 0 0
19 17 2 0 0 0 0
20 18 2 0 0 0 0
21 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023396
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCC(=O)C=CC=CCCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)
> <INCHI_KEY>
JHXAZBBVQSRKJR-UHFFFAOYSA-N
> <FORMULA>
C18H30O3
> <MOLECULAR_WEIGHT>
294.429
> <EXACT_MASS>
294.219494826
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
51
> <JCHEM_AVERAGE_POLARIZABILITY>
37.31557388308441
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
13-oxooctadeca-9,11-dienoic acid
> <ALOGPS_LOGP>
5.66
> <JCHEM_LOGP>
5.602404215333333
> <ALOGPS_LOGS>
-5.35
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167284021987
> <JCHEM_PKA_STRONGEST_BASIC>
-4.577074788947507
> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005
> <JCHEM_REFRACTIVITY>
89.13689999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.30e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
13-oxooctadeca-9,11-dienoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023396
> <GENERIC_NAME>
13-OxoODE
$$$$