1.0 2016-09-30 23:02:19 UTC 2020-04-22 15:11:35 UTC BMDB0002982 BMDB02982 Prostaglandin B1 PGB1 (13E,15S)-15-Hydroxy-9-oxoprosta-8(12),13-dien-1-Oate (13E,15S)-15-Hydroxy-9-oxoprosta-8(12),13-dien-1-Oic acid 9-oxo-15S-Hydroxy-8(12),13E-prostadienoate 9-oxo-15S-Hydroxy-8(12),13E-prostadienoic acid Prostaglandin-b1 Prostaglandin b1 C20H32O4 336.4657 336.230059512 7-{2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-1-en-1-yl}heptanoic acid prostaglandin-B1 13345-51-2 CCCCC[C@H](O)\C=C\C1=C(CCCCCCC(O)=O)C(=O)CC1 InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1 YBHMPNRDOVPQIN-VSOYFRJCSA-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 Carboxylic acids Cyclic ketones Fatty alcohols Hydrocarbon derivatives Hydroxy fatty acids Long-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Alcohol Aliphatic homomonocyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic ketone Fatty alcohol 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 Aliphatic homomonocyclic compounds Prostaglandins Prostaglandins prostaglandins B Solid logp 3.99 ALOGPS logs -4.38 ALOGPS logp 4.55 ChemAxon pka_strongest_acidic 4.3 ChemAxon pka_strongest_basic -1.6 ChemAxon iupac 7-{2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-1-en-1-yl}heptanoic acid ChemAxon average_mass 336.4657 ChemAxon mono_mass 336.230059512 ChemAxon smiles CCCCC[C@H](O)\C=C\C1=C(CCCCCCC(O)=O)C(=O)CC1 ChemAxon formula C20H32O4 ChemAxon inchi InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1 ChemAxon inchikey YBHMPNRDOVPQIN-VSOYFRJCSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 97.49 ChemAxon polarizability 40.72 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 4 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 10369 Specdb::CMs 38505 Specdb::CMs 164251 Specdb::MsMs 288874 Specdb::MsMs 288875 Specdb::MsMs 288876 Specdb::MsMs 328135 Specdb::MsMs 328136 Specdb::MsMs 328137 Specdb::MsMs 2446921 Specdb::MsMs 2446922 Specdb::MsMs 2446923 Specdb::MsMs 2518338 Specdb::MsMs 2518339 Specdb::MsMs 2518340 4444076 C00959 FDB023088 5280388 27624 408