1.0 2016-09-30 23:06:24 UTC 2020-04-22 15:12:51 UTC BMDB0003871 BMDB03871 13-L-Hydroperoxylinoleic acid (9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoate (9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid 13S-Hydroperoxy-9Z,11E-octadecadienoic acid 13(S)-HPODE 13S-Hydroperoxy-9Z,11E-octadecadienoate 13-L-Hydroperoxylinoleate (9Z,11E,13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid (9Z,11E,13S)-13-Hydroperoxyoctadeca-9,11-dienoate (13S,9Z,11E)-13-Hydroperoxy-9,11-octadecadienoate (13S,9Z,11E)-13-Hydroperoxy-9,11-octadecadienoic acid 13(S)-Hydroperoxy-9Z,11E-octadecadienoate 13(S)-Hydroperoxy-9Z,11E-octadecadienoic acid 13(S)-Hydroperoxylinoleic acid 13-HPOD 13-Hpode 13-L-Hydroperoxy-9-cis,11-trans-octadecadienoate 13-L-Hydroperoxy-9-cis,11-trans-octadecadienoic acid 13-L-Hydroperoxy-cis-9,trans-11-octadecadienoate 13-L-Hydroperoxy-cis-9,trans-11-octadecadienoic acid Hpode Linoleic acid 13(S)-hydroperoxide 13-Hydroperoxy-9,11-octadecadienoic acid 13-Hydroperoxy-9,11-octadecadienoic acid, (Z,e)-isomer C18H32O4 312.4443 312.230059512 (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid 13-HpODE 33964-75-9 CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC(O)=O InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1 JDSRHVWSAMTSSN-IRQZEAMPSA-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 Alkyl hydroperoxides Allylic hydroperoxides Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Hydroperoxy fatty acids Long-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Peroxols Unsaturated fatty acids Aliphatic acyclic compound Alkyl hydroperoxide Allylic hydroperoxide Carbonyl group Carboxylic acid Carboxylic acid derivative Fatty acid Hydrocarbon derivative Hydroperoxide Hydroperoxy fatty acid Long-chain fatty acid Monocarboxylic acid or derivatives Octadecanoid Organic oxide Organic oxygen compound Organooxygen compound Peroxol Unsaturated fatty acid Aliphatic acyclic compounds HPODE Hydroperoxy fatty acids Other Octadecanoids Solid logp 5.76 ALOGPS logs -4.98 ALOGPS logp 5.64 ChemAxon pka_strongest_acidic 4.99 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac (9Z,11E,13S)-13-hydroperoxyoctadeca-9,11-dienoic acid ChemAxon average_mass 312.4443 ChemAxon mono_mass 312.230059512 ChemAxon smiles CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC(O)=O ChemAxon formula C18H32O4 ChemAxon inchi InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/b9-7-,15-12+/t17-/m0/s1 ChemAxon inchikey JDSRHVWSAMTSSN-IRQZEAMPSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 91.38 ChemAxon polarizability 37.14 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 310279 Specdb::MsMs 310280 Specdb::MsMs 310281 Specdb::MsMs 354934 Specdb::MsMs 354935 Specdb::MsMs 354936 Specdb::MsMs 2464416 Specdb::MsMs 2464417 Specdb::MsMs 2464418 Specdb::MsMs 2500616 Specdb::MsMs 2500617 Specdb::MsMs 2500618 Specdb::CMs 19880 Specdb::CMs 38665 Specdb::CMs 167156 FDB030136 C04717 4444304 5280720 15655 C00000394 13-HYDROPEROXYOCTADECA-911-DIENOATE Baba, N.; Yoneda, K.; Iwasa, J.; Tahara, S. Asymmetric synthesis of diacylglycerophosphocholine hydroperoxide VIa, lipoxygenase-catalyzed hydroperoxidation of linoleic acid and lipase-catalyzed enantioselective stearoylation of 2-O-benzoyl-1,3-propanediol. Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry (1992), 31B(12), 824-7.