1.0 2010-04-08 22:05:34 UTC 2019-11-26 02:58:07 UTC FDB002905 5,8,12-Trihydroxy-9-octadecenoic acid Constituent of wheat bran. 5,8,12-Trihydroxy-9-octadecenoic acid is found in cereals and cereal products. C18H34O5 330.4596 330.240624198 (9E)-5,8,12-trihydroxyoctadec-9-enoic acid (9E)-5,8,12-trihydroxyoctadec-9-enoic acid CCCCCCC(O)C\C=C\C(O)CCC(O)CCCC(O)=O InChI=1S/C18H34O5/c1-2-3-4-5-8-15(19)9-6-10-16(20)13-14-17(21)11-7-12-18(22)23/h6,10,15-17,19-21H,2-5,7-9,11-14H2,1H3,(H,22,23)/b10-6+ LGADJSRSYLFTSG-UXBLZVDNSA-N belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Long-chain fatty acids Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Aliphatic acyclic compounds Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Hydroxy fatty acids Monocarboxylic acids and derivatives Organic oxides Polyols Secondary alcohols Unsaturated fatty acids Alcohol Aliphatic acyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Hydroxy fatty acid Long-chain fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Polyol Secondary alcohol Unsaturated fatty acid Other Octadecanoids logp 3.90 ALOGPS logs -3.30 ALOGPS solubility 1.66e-01 g/l ALOGPS logp 2.78 ChemAxon pka_strongest_acidic 4.53 ChemAxon pka_strongest_basic -1.3 ChemAxon iupac (9E)-5,8,12-trihydroxyoctadec-9-enoic acid ChemAxon average_mass 330.4596 ChemAxon mono_mass 330.240624198 ChemAxon smiles CCCCCCC(O)C\C=C\C(O)CCC(O)CCCC(O)=O ChemAxon formula C18H34O5 ChemAxon inchi InChI=1S/C18H34O5/c1-2-3-4-5-8-15(19)9-6-10-16(20)13-14-17(21)11-7-12-18(22)23/h6,10,15-17,19-21H,2-5,7-9,11-14H2,1H3,(H,22,23)/b10-6+ ChemAxon inchikey LGADJSRSYLFTSG-UXBLZVDNSA-N ChemAxon polar_surface_area 97.99 ChemAxon refractivity 92.26 ChemAxon polarizability 40.29 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12952 Specdb::CMs 42259 Specdb::CMs 131608 Specdb::CMs 139342 Specdb::MsMs 67503 Specdb::MsMs 67504 Specdb::MsMs 67505 Specdb::MsMs 125343 Specdb::MsMs 125344 Specdb::MsMs 125345 Specdb::MsMs 2717679 Specdb::MsMs 2717680 Specdb::MsMs 2717681 Specdb::MsMs 2961747 Specdb::MsMs 2961748 Specdb::MsMs 2961749 HMDB30936 #<Reference:0x000055ce31940c50> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic