1.0 2016-10-03 18:01:18 UTC 2020-04-22 15:39:23 UTC BMDB0010201 BMDB10201 12,13-DiHODE (+/-)-12,13-dihydroxy-9Z,15Z-octadecadienoate (+/-)-12,13-dihydroxy-9Z,15Z-octadecadienoic acid (9Z,15Z)-12,13-Dihydroxyoctadeca-9,15-dienoate (9Z,15Z)-12,13-Dihydroxyoctadeca-9,15-dienoic acid a-12,13-DiHODE alpha-12,13-DiHODE Α-12,13-dihode C18H32O4 312.4443 312.230059512 (9Z,15Z)-12,13-dihydroxyoctadeca-9,15-dienoic acid (9Z,15Z)-12,13-dihydroxyoctadeca-9,15-dienoic acid CC\C=C/CC(O)C(O)C\C=C/CCCCCCCC(O)=O InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3,8,10-11,16-17,19-20H,2,4-7,9,12-15H2,1H3,(H,21,22)/b10-3-,11-8- RGRKFKRAFZJQMS-OOHFSOINSA-N belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Lineolic acids and derivatives 1,2-diols Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Hydroxy fatty acids Long-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Unsaturated fatty acids 1,2-diol Alcohol Aliphatic acyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Fatty acid Hydrocarbon derivative Hydroxy fatty acid Long-chain fatty acid Monocarboxylic acid or derivatives Octadecanoid Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Unsaturated fatty acid Aliphatic acyclic compounds Other Octadecanoids Solid logp 5.03 ALOGPS logs -3.85 ALOGPS logp 3.96 ChemAxon pka_strongest_acidic 4.99 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac (9Z,15Z)-12,13-dihydroxyoctadeca-9,15-dienoic acid ChemAxon average_mass 312.4443 ChemAxon mono_mass 312.230059512 ChemAxon smiles CC\C=C/CC(O)C(O)C\C=C/CCCCCCCC(O)=O ChemAxon formula C18H32O4 ChemAxon inchi InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3,8,10-11,16-17,19-20H,2,4-7,9,12-15H2,1H3,(H,21,22)/b10-3-,11-8- ChemAxon inchikey RGRKFKRAFZJQMS-OOHFSOINSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 91.55 ChemAxon polarizability 37.31 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 323371 Specdb::MsMs 323372 Specdb::MsMs 323373 Specdb::MsMs 371506 Specdb::MsMs 371507 Specdb::MsMs 371508 Specdb::MsMs 2841846 Specdb::MsMs 2841847 Specdb::MsMs 2841848 Specdb::MsMs 2864472 Specdb::MsMs 2864473 Specdb::MsMs 2864474 Specdb::CMs 25887 Specdb::CMs 39416 Specdb::CMs 133752 Specdb::CMs 141486 FDB027356 17220750 16061067 88461