Mrv0541 02251208072D 25 24 0 0 1 0 999 V2000 11.7811 -11.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1936 -10.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0186 -10.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4311 -10.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2561 -10.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6686 -9.3063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.2561 -8.5919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4936 -9.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9061 -10.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7312 -10.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1437 -10.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7312 -11.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1437 -12.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7312 -12.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1437 -13.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7312 -14.3077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1437 -15.0221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9061 -14.3077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.4936 -15.0221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4936 -13.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6686 -13.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2561 -12.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4311 -12.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0186 -12.1643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0186 -13.5932 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 1 1 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 16 18 1 0 0 0 0 18 19 1 6 0 0 0 18 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 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M END > <DATABASE_ID> FDB029135 > <DATABASE_NAME> foodb > <SMILES> CCCCC[C@@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@H](O)CCCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m1/s1 > <INCHI_KEY> IXAQOQZEOGMIQS-BZIKWXEGSA-N > <FORMULA> C20H32O5 > <MOLECULAR_WEIGHT> 352.4651 > <EXACT_MASS> 352.224974134 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_AVERAGE_POLARIZABILITY> 41.16654109384267 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid > <ALOGPS_LOGP> 4.61 > <JCHEM_LOGP> 3.0506450699999985 > <ALOGPS_LOGS> -3.90 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.658863253317975 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.475339418208748 > <JCHEM_PKA_STRONGEST_BASIC> -1.575973533829957 > <JCHEM_POLAR_SURFACE_AREA> 97.99000000000001 > <JCHEM_REFRACTIVITY> 104.3465 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.41e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (5R,6R,7E,9E,11Z,13E,15R)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB029135 > <GENERIC_NAME> 15-Epi-lipoxin A4 $$$$