Mrv1652306171918142D 24 23 0 0 0 0 999 V2000 9995.0047 9997.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9995.7193 9998.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9996.4339 9997.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.1487 9998.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8633 9997.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5783 9998.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2917 9997.7078 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10000.0071 9998.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.7225 9997.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.5472 9997.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.2626 9998.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.9759 9997.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10003.6914 9998.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10004.4068 9997.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10005.1223 9998.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.2917 9996.8826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9994.2900 9998.1199 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9993.5753 9997.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.8606 9998.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9992.1461 9997.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9991.4294 9998.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9990.7148 9997.7078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9991.4294 9998.9445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9994.2900 9998.9445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 1 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 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 17 18 1 0 0 0 0 17 24 1 6 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 1 0 0 0 0 21 23 2 0 0 0 0 M END > <DATABASE_ID> YMDB00730 > <DATABASE_NAME> YMDB > <SMILES> CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11+/t18-,19-/m1/s1 > <INCHI_KEY> VNYSSYRCGWBHLG-UKNWISKWSA-N > <FORMULA> C20H32O4 > <MOLECULAR_WEIGHT> 336.4657 > <EXACT_MASS> 336.230059512 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 56 > <JCHEM_AVERAGE_POLARIZABILITY> 40.58769316464145 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (5S,6E,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid > <ALOGPS_LOGP> 5.46 > <JCHEM_LOGP> 4.125548676999999 > <ALOGPS_LOGS> -4.34 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 17.720820347637158 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.6463449725928205 > <JCHEM_PKA_STRONGEST_BASIC> -1.2749373349576958 > <JCHEM_POLAR_SURFACE_AREA> 77.76 > <JCHEM_REFRACTIVITY> 102.985 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.52e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 6-trans-LTB4 > <JCHEM_VEBER_RULE> 0 > <YMDB_ID> YMDB00730 > <GENERIC_NAME> leukotriene B4 > <SYNONYMS> (6z,8e,10e,14z)-(5s,12r)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate; (6z,8e,10e,14z)-(5s,12r)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid; 5,12-DiHETE; 5,12-dihydroxy-6,10-trans -8,14-cis -eicosatetraenoate; 5,12-dihydroxy-6,10-trans -8,14-cis -eicosatetraenoic acid $$$$