1.0 2020-04-02 17:33:33 UTC 2020-04-02 17:33:34 UTC FDB097207 16-B1-phytoprostane C18H28O4 308.418 308.198759382 8-{2-[(1E)-3-hydroxypent-1-en-1-yl]-5-oxocyclopent-1-en-1-yl}octanoic acid 8-{2-[(1E)-3-hydroxypent-1-en-1-yl]-5-oxocyclopent-1-en-1-yl}octanoic acid CC[C@H](O)\C=C\C1=C(CCCCCCCC(O)=O)C(=O)CC1 InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 WJSAFQZKYVRPGM-PABFRNLHSA-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. Prostaglandins and related compounds Organic compounds Lipids and lipid-like molecules Fatty Acyls Eicosanoids Aliphatic homomonocyclic compounds Carboxylic acids Cyclic ketones Hydrocarbon derivatives Hydroxy fatty acids Medium-chain fatty acids Medium-chain hydroxy acids and derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Alcohol Aliphatic homomonocyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic ketone Hydrocarbon derivative Hydroxy fatty acid Ketone Medium-chain fatty acid Medium-chain hydroxy acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Prostaglandin skeleton Secondary alcohol logp 3.17 ALOGPS logs -4.06 ALOGPS solubility 2.71e-02 g/l ALOGPS logp 3.66 ChemAxon pka_strongest_acidic 4.82 ChemAxon pka_strongest_basic -1.7 ChemAxon iupac 8-{2-[(1E)-3-hydroxypent-1-en-1-yl]-5-oxocyclopent-1-en-1-yl}octanoic acid ChemAxon average_mass 308.418 ChemAxon mono_mass 308.198759382 ChemAxon smiles CC[C@H](O)\C=C\C1=C(CCCCCCCC(O)=O)C(=O)CC1 ChemAxon formula C18H28O4 ChemAxon inchi InChI=1S/C18H28O4/c1-2-15(19)12-10-14-11-13-17(20)16(14)8-6-4-3-5-7-9-18(21)22/h10,12,15,19H,2-9,11,13H2,1H3,(H,21,22)/b12-10+/t15-/m0/s1 ChemAxon inchikey WJSAFQZKYVRPGM-PABFRNLHSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 88.29 ChemAxon polarizability 36.42 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5661 Specdb::MsMs 240085 Specdb::MsMs 240086 Specdb::MsMs 240087 Specdb::MsMs 242140 Specdb::MsMs 242141 Specdb::MsMs 242142 Almond Type 1 specific Prunus dulcis 3755 Macroalgae Type 1 Milk (Cow) Type 2 specific 88.8225 252.0 0.29 uM Olive Type 1 specific Olea europaea 4146 Olive oil Type 2 Red wine Type 2