Mrv0541 02231219582D 25 25 0 0 1 0 999 V2000 23.4852 -19.5224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1356 -21.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0331 -16.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7746 -20.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2162 -19.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3656 -19.7774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.0331 -19.2925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.7005 -19.7774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.4456 -20.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5810 -19.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6206 -20.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9679 -20.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0331 -18.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1832 -19.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7475 -18.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5701 -20.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7475 -17.2299 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.4620 -16.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7855 -20.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4620 -15.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1724 -20.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1766 -15.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1766 -14.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3877 -20.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8910 -14.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 0 0 0 2 11 2 0 0 0 0 17 3 1 1 0 0 0 4 24 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 1 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 1 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 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> FDB023405 > <DATABASE_NAME> foodb > <SMILES> CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@H]1CCCCCCC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C20H34O5/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/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16-,17+,19+/m0/s1 > <INCHI_KEY> GMVPRGQOIOIIMI-JCPCGATGSA-N > <FORMULA> C20H34O5 > <MOLECULAR_WEIGHT> 354.481 > <EXACT_MASS> 354.240624198 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_AVERAGE_POLARIZABILITY> 41.51397882505392 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 7-[(1S,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid > <ALOGPS_LOGP> 3.04 > <JCHEM_LOGP> 3.5871917936666664 > <ALOGPS_LOGS> -3.65 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.680474481265463 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.353232088584439 > <JCHEM_PKA_STRONGEST_BASIC> -1.6263175145935014 > <JCHEM_POLAR_SURFACE_AREA> 94.83000000000001 > <JCHEM_REFRACTIVITY> 98.31849999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 7.88e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> iso-PGE1 > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB023405 > <GENERIC_NAME> 8-Isoprostaglandin E1 $$$$