1.0 2010-04-08 22:09:33 UTC 2019-11-26 03:04:44 UTC FDB011264 6-Epi-7-isocucurbic acid Constituent of Vicia faba and Juglans regia (walnut). 6-Epi-7-isocucurbic acid is found in pulses, nuts, and rye. 6-Epi-7-isocucurbic acid C12H20O3 212.2854 212.141244506 2-{3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetic acid {3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetic acid 58240-50-9 CC\C=C\CC1C(O)CCC1CC(O)=O InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3+ LYSGIJUGUGJIPS-ONEGZZNKSA-N belongs to the class of organic compounds known as jasmonic acids. These are lipids containing or derived from a jasmonic acid, with a structure characterized by the presence of an alkene chain linked to a 2-(3-oxocyclopentyl)acetic acid moiety. Jasmonic acids Organic compounds Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Aliphatic homomonocyclic compounds Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Cyclopentanols Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Alcohol Aliphatic homomonocyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Cyclopentanol Hydrocarbon derivative Jasmonic acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol logp 2.86 ALOGPS logs -1.97 ALOGPS solubility 2.29e+00 g/l ALOGPS logp 2.03 ChemAxon pka_strongest_acidic 4.85 ChemAxon pka_strongest_basic -1 ChemAxon iupac 2-{3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetic acid ChemAxon average_mass 212.2854 ChemAxon mono_mass 212.141244506 ChemAxon smiles CC\C=C\CC1C(O)CCC1CC(O)=O ChemAxon formula C12H20O3 ChemAxon inchi InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-11,13H,2,5-8H2,1H3,(H,14,15)/b4-3+ ChemAxon inchikey LYSGIJUGUGJIPS-ONEGZZNKSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 59.48 ChemAxon polarizability 23.75 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16783 Specdb::CMs 41316 Specdb::CMs 172632 Specdb::NmrOneD 157970 Specdb::NmrOneD 157971 Specdb::NmrOneD 157972 Specdb::NmrOneD 157973 Specdb::NmrOneD 157974 Specdb::NmrOneD 157975 Specdb::NmrOneD 157976 Specdb::NmrOneD 157977 Specdb::NmrOneD 157978 Specdb::NmrOneD 157979 Specdb::NmrOneD 157980 Specdb::NmrOneD 157981 Specdb::NmrOneD 157982 Specdb::NmrOneD 157983 Specdb::NmrOneD 157984 Specdb::NmrOneD 157985 Specdb::NmrOneD 157986 Specdb::NmrOneD 157987 Specdb::NmrOneD 157988 Specdb::NmrOneD 157989 Specdb::MsMs 54648 Specdb::MsMs 54649 Specdb::MsMs 54650 Specdb::MsMs 119724 Specdb::MsMs 119725 Specdb::MsMs 119726 Specdb::MsMs 2841159 Specdb::MsMs 2841160 Specdb::MsMs 2841161 Specdb::MsMs 2863887 Specdb::MsMs 2863888 Specdb::MsMs 2863889 HMDB29388 #<Reference:0x000056127076bd20> Nuts Unknown generic Pulses Unknown generic Rye Type 1 specific Secale cereale 4550