Mrv0541 02251208102D 24 23 0 0 1 0 999 V2000 19.1888 -14.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6013 -15.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1888 -16.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6013 -16.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1888 -17.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6013 -18.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1888 -19.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3638 -19.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9513 -19.7601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.3638 -20.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1263 -19.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7138 -19.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8888 -19.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4763 -18.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6513 -18.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2388 -17.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4138 -17.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0012 -16.9022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0012 -18.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4138 -19.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0012 -19.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4138 -20.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0012 -21.1890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2388 -20.4746 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 1 1 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 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M END > <DATABASE_ID> FDB029181 > <DATABASE_NAME> foodb > <SMILES> CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C\C(=O)CCCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18,21H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-/m1/s1 > <INCHI_KEY> MLZJFLKEKVDNAZ-BEWISGCMSA-N > <FORMULA> C20H30O4 > <MOLECULAR_WEIGHT> 334.4498 > <EXACT_MASS> 334.214409448 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_AVERAGE_POLARIZABILITY> 39.48253619412943 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (6E,8E,10E,12R,14Z)-12-hydroxy-5-oxoicosa-6,8,10,14-tetraenoic acid > <ALOGPS_LOGP> 4.72 > <JCHEM_LOGP> 4.5368871649999996 > <ALOGPS_LOGS> -4.70 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 17.720820347489212 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.48809220655667 > <JCHEM_PKA_STRONGEST_BASIC> -1.6083245023281365 > <JCHEM_POLAR_SURFACE_AREA> 74.6 > <JCHEM_REFRACTIVITY> 102.08759999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 6.66e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (6E,8E,10E,12R,14Z)-12-hydroxy-5-oxoicosa-6,8,10,14-tetraenoic acid > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB029181 > <GENERIC_NAME> 5-Oxo-6-trans-leukotriene B4 $$$$