Mrv0541 02231219542D 25 25 0 0 0 0 999 V2000 31.8302 -11.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1798 -10.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7063 -9.7472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.5856 -5.0771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1567 -5.0771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0602 -10.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7277 -10.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3151 -11.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3951 -10.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1402 -11.2967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2755 -10.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7277 -9.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6625 -10.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8778 -10.5543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4421 -8.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2647 -11.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4801 -10.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4421 -7.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8670 -11.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1567 -7.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0823 -11.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1567 -6.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8711 -6.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4692 -11.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8711 -5.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 14 1 0 0 0 0 4 25 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 M END > <DATABASE_ID> FDB023344 > <DATABASE_NAME> foodb > <SMILES> CCCCCC(O)CCC1C(O)CC(O)C1C\C=C\CCCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,15-19,21-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4+ > <INCHI_KEY> LLQBSJQTCKVWTD-QPJJXVBHSA-N > <FORMULA> C20H36O5 > <MOLECULAR_WEIGHT> 356.4968 > <EXACT_MASS> 356.256274262 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_AVERAGE_POLARIZABILITY> 42.46910814958447 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (5E)-7-[3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]hept-5-enoic acid > <ALOGPS_LOGP> 4.10 > <JCHEM_LOGP> 2.817068613999999 > <ALOGPS_LOGS> -3.41 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.547005039811062 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.306306585058308 > <JCHEM_PKA_STRONGEST_BASIC> -1.279848951966803 > <JCHEM_POLAR_SURFACE_AREA> 97.99000000000001 > <JCHEM_REFRACTIVITY> 99.5081 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.37e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 13,14-dihydro-pgf2-α > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB023344 > <GENERIC_NAME> 13,14-Dihydro PGF2a $$$$