1.0 2010-04-08 22:04:58 UTC 2019-11-26 02:56:28 UTC FDB001430 (12S,13S)-EOD (12s,13s)-eod is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms (12s,13s)-eod is practically insoluble (in water) and a weakly acidic compound (based on its pKa). (12s,13s)-eod can be found in corn, which makes (12s,13s)-eod a potential biomarker for the consumption of this food product. (12S,13S)-Epoxylinolenic acid C18H28O3 292.4131 292.203844762 (9Z)-11-[(3R)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-ylidene]undec-9-enoic acid (9Z)-11-[(3R)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-ylidene]undec-9-enoic acid CC\C=C/C[C@H]1OC1=C\C=C/CCCCCCCC(O)=O InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/b10-3-,11-8-,17-14+/t16-/m1/s1 YZBZORUZOSCZRN-AAAVIFOBSA-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 heteromonocyclic compounds Carbonyl compounds Carboxylic acids Epoxides Heterocyclic fatty acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Unsaturated fatty acids Aliphatic heteromonocyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Heterocyclic fatty acid Hydrocarbon derivative Long-chain fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxirane Unsaturated fatty acid logp 5.85 ALOGPS logs -4.91 ALOGPS solubility 3.58e-03 g/l ALOGPS logp 4.79 ChemAxon pka_strongest_acidic 4.99 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac (9Z)-11-[(3R)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-ylidene]undec-9-enoic acid ChemAxon average_mass 292.4131 ChemAxon mono_mass 292.203844762 ChemAxon smiles CC\C=C/C[C@H]1OC1=C\C=C/CCCCCCCC(O)=O ChemAxon formula C18H28O3 ChemAxon inchi InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/b10-3-,11-8-,17-14+/t16-/m1/s1 ChemAxon inchikey YZBZORUZOSCZRN-AAAVIFOBSA-N ChemAxon polar_surface_area 49.83 ChemAxon refractivity 89.53 ChemAxon polarizability 35.82 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 86889 Specdb::MsMs 86890 Specdb::MsMs 86891 Specdb::MsMs 149286 Specdb::MsMs 149287 Specdb::MsMs 149288 Corn Type 1 specific Zea mays 4577