1.0 2010-04-08 22:11:33 UTC 2019-11-26 03:10:58 UTC FDB014934 Nigellic acid Isolated from leaves of Vicia faba. Nigellic acid is found in pulses and broad bean. Nigellic acid C15H20O5 280.3163 280.13107375 (2E,4E)-5-[1-hydroxy-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (2E,4E)-5-[1-hydroxy-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid 91897-25-5 C\C(\C=C\C1(O)C(CO)=CC(=O)CC1(C)C)=C/C(O)=O InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(9-16)7-12(17)8-14(15,2)3/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6+ ZGHRCSAIMSBFLK-UMCKCUICSA-N belongs to the class of organic compounds known as abscisic acids and derivatives. These are terpene compounds containing the abscisic acid moiety, which is characterized by a 3-methylpenta-2,4-dienoic acid attached to the C1 carbon of a 4-oxocyclohex-2-ene moiety. Abscisic acids and derivatives Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic homomonocyclic compounds Carboxylic acids Cyclohexenones Hydrocarbon derivatives Hydroxy fatty acids Medium-chain fatty acids Methyl-branched fatty acids Monocarboxylic acids and derivatives Organic oxides Primary alcohols Tertiary alcohols Unsaturated fatty acids Abscisic acid Alcohol Aliphatic homomonocyclic compound Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic ketone Cyclohexenone Fatty acid Fatty acyl Hydrocarbon derivative Hydroxy fatty acid Ketone Medium-chain fatty acid Methyl-branched fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Primary alcohol Tertiary alcohol Unsaturated fatty acid logp 0.84 ALOGPS logs -2.89 ALOGPS solubility 3.63e-01 g/l ALOGPS melting_point Mp 185-187° logp 0.81 ChemAxon pka_strongest_acidic 4.6 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (2E,4E)-5-[1-hydroxy-2-(hydroxymethyl)-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid ChemAxon average_mass 280.3163 ChemAxon mono_mass 280.13107375 ChemAxon smiles C\C(\C=C\C1(O)C(CO)=CC(=O)CC1(C)C)=C/C(O)=O ChemAxon formula C15H20O5 ChemAxon inchi InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(9-16)7-12(17)8-14(15,2)3/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6+ ChemAxon inchikey ZGHRCSAIMSBFLK-UMCKCUICSA-N ChemAxon polar_surface_area 94.83 ChemAxon refractivity 76.75 ChemAxon polarizability 29.2 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14561 Specdb::CMs 44722 Specdb::CMs 160617 Specdb::MsMs 55992 Specdb::MsMs 55993 Specdb::MsMs 55994 Specdb::MsMs 111297 Specdb::MsMs 111298 Specdb::MsMs 111299 Specdb::MsMs 2758461 Specdb::MsMs 2758462 Specdb::MsMs 2758463 Specdb::MsMs 2950320 Specdb::MsMs 2950321 Specdb::MsMs 2950322 HMDB36094 #<Reference:0x000055ce32fdfa38> Broad bean Type 1 specific Vicia faba 3906 Pulses Unknown generic