Mrv0541 02251208062D 24 23 0 0 1 0 999 V2000 15.5082 -9.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2227 -10.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2227 -10.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9372 -11.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9372 -12.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6516 -12.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6516 -13.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9372 -13.7648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9372 -14.5899 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6516 -15.0024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2227 -15.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5082 -14.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7937 -15.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0792 -14.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3647 -15.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6503 -14.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6503 -13.7648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9358 -13.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3647 -13.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3647 -12.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0792 -12.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0792 -11.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7937 -10.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3647 -10.8773 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 6 0 0 0 9 11 1 0 0 0 0 11 12 1 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 1 6 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> FDB029106 > <DATABASE_NAME> foodb > <SMILES> CCCCC\C=C/C[C@H](O)CC\C=C\C=C/[C@H](O)CCCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-9,11,15,18-19,21-22H,2-5,10,12-14,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,15-11-/t18-,19-/m0/s1 > <INCHI_KEY> NKUPFHTVILUPKF-RNEQFKNCSA-N > <FORMULA> C20H34O4 > <MOLECULAR_WEIGHT> 338.4816 > <EXACT_MASS> 338.245709576 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_AVERAGE_POLARIZABILITY> 40.21032378935661 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (5R,6Z,8E,12R,14Z)-5,12-dihydroxyicosa-6,8,14-trienoic acid > <ALOGPS_LOGP> 5.84 > <JCHEM_LOGP> 4.331562873666666 > <ALOGPS_LOGS> -4.46 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 17.865306559197933 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.584102239638748 > <JCHEM_PKA_STRONGEST_BASIC> -1.0842007383674774 > <JCHEM_POLAR_SURFACE_AREA> 77.75999999999999 > <JCHEM_REFRACTIVITY> 102.02239999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.18e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (5R,6Z,8E,12R,14Z)-5,12-dihydroxyicosa-6,8,14-trienoic acid > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB029106 > <GENERIC_NAME> 10,11-Dihydro-leukotriene B4 $$$$