Mrv0541 02271200282D 23 22 0 0 0 0 999 V2000 18.6048 -6.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1923 -7.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3673 -7.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9548 -8.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1298 -8.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7173 -9.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8923 -9.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4797 -8.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6547 -8.3929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2422 -7.6784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2422 -9.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6547 -9.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2422 -10.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6547 -11.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4797 -11.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8923 -11.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7173 -11.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1298 -11.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9548 -11.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3673 -10.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1923 -10.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6048 -11.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6048 -9.8218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 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 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 M END > <DATABASE_ID> FDB029609 > <DATABASE_NAME> foodb > <SMILES> CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+ > <INCHI_KEY> GURBRQGDZZKITB-VXBMJZGYSA-N > <FORMULA> C20H30O3 > <MOLECULAR_WEIGHT> 318.4504 > <EXACT_MASS> 318.219494826 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_AVERAGE_POLARIZABILITY> 37.42068476428278 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (5Z,8Z,10E,14Z)-12-oxoicosa-5,8,10,14-tetraenoic acid > <ALOGPS_LOGP> 5.79 > <JCHEM_LOGP> 5.767698232000001 > <ALOGPS_LOGS> -5.62 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 16.57826867951469 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.88963050730466 > <JCHEM_PKA_STRONGEST_BASIC> -4.681356978761349 > <JCHEM_POLAR_SURFACE_AREA> 54.370000000000005 > <JCHEM_REFRACTIVITY> 100.57209999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.59e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> 12-oxo-ETE > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB029609 > <GENERIC_NAME> 12-KETE $$$$