1.0 2016-09-30 22:54:18 UTC 2020-04-22 15:10:43 UTC BMDB0002341 BMDB02341 8-iso-15-keto-PGE2 (5Z,8b,11a,13E)-11-Hydroxy-9,15-dioxo-prosta-5,13-dien-1-Oate (5Z,8b,11a,13E)-11-Hydroxy-9,15-dioxo-prosta-5,13-dien-1-Oic acid 8-Iso-15-keto-prostaglandine e2 (5Z)-7-[(1S,2R)-3-Hydroxy-5-oxo-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]hept-5-enoate C20H30O5 350.4492 350.20932407 (5Z)-7-[(1S,2R)-3-hydroxy-5-oxo-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]hept-5-enoic acid 8-iso-15-keto-PGE2 914804-63-0 CCCCCC(=O)\C=C\[C@H]1C(O)CC(=O)[C@H]1C\C=C/CCCC(O)=O InChI=1S/C20H30O5/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/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,19?/m0/s1 YRTJDWROBKPZNV-LSAJIUQUSA-N belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Prostaglandins and related compounds Acryloyl compounds Carboxylic acids Cyclic alcohols and derivatives Cyclic ketones Cyclopentanols Enones Hydrocarbon derivatives Hydroxy fatty acids Long-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Unsaturated fatty acids Acryloyl-group Alcohol Aliphatic homomonocyclic compound Alpha,beta-unsaturated ketone Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Cyclic ketone Cyclopentanol Enone Fatty acid Hydrocarbon derivative Hydroxy fatty acid Ketone Long-chain fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Prostaglandin skeleton Secondary alcohol Unsaturated fatty acid Aliphatic homomonocyclic compounds Solid logp 3.27 ALOGPS logs -3.78 ALOGPS logp 3.64 ChemAxon pka_strongest_acidic 4.3 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac (5Z)-7-[(1S,2R)-3-hydroxy-5-oxo-2-[(1E)-3-oxooct-1-en-1-yl]cyclopentyl]hept-5-enoic acid ChemAxon average_mass 350.4492 ChemAxon mono_mass 350.20932407 ChemAxon smiles CCCCCC(=O)\C=C\[C@H]1C(O)CC(=O)[C@H]1C\C=C/CCCC(O)=O ChemAxon formula C20H30O5 ChemAxon inchi InChI=1S/C20H30O5/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/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17+,19?/m0/s1 ChemAxon inchikey YRTJDWROBKPZNV-LSAJIUQUSA-N ChemAxon polar_surface_area 91.67 ChemAxon refractivity 98.54 ChemAxon polarizability 39.99 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 14691 Specdb::CMs 38377 Specdb::CMs 130471 Specdb::CMs 138205 Specdb::MsMs 298468 Specdb::MsMs 298469 Specdb::MsMs 298470 Specdb::MsMs 340240 Specdb::MsMs 340241 Specdb::MsMs 340242 Specdb::MsMs 3059545 Specdb::MsMs 3059546 Specdb::MsMs 3059547 Specdb::MsMs 3107549 Specdb::MsMs 3107550 Specdb::MsMs 3107551 35013045 FDB022970 53477750