1.0 2010-04-08 22:08:01 UTC 2019-11-26 03:02:26 UTC FDB008305 (E)-Aconitic acid Isolated from Asarum europaeum, from cane-sugar molasses, roasted chicory root, roasted malt barley, passion fruit, sorghum root and sugar beet. Flavouring agent used in fruit flavours and alcoholic beverages. Aconitic acid is an organic acid. The two isomers are cis-aconitic acid and trans-aconitic acid. The conjugate base of cis-aconitic acid, cis-aconitate is an intermediate in the isomerisation of citrate to isocitrate in the citric acid cycle. It is acted upon by aconitase. Trans-aconitate in the urine is a biomarker for the consumption of soy products. (E)-Aconitic acid is found in many foods, some of which are cereals and cereal products, rice, garden tomato (variety), and root vegetables. (1e)-1-Propene-1,2,3-tricarboxylate (1E)-1-Propene-1,2,3-tricarboxylic acid (1e)-Prop-1-ene-1,2,3-tricarboxylic (1E)-Prop-1-ene-1,2,3-tricarboxylic acid (1e)1-Propene-1,2,3-tricarboxylate (1e)1-Propene-1,2,3-tricarboxylic acid (e)-1-Propene-1,2,3-tricarboxylate (E)-1-Propene-1,2,3-tricarboxylic acid (E)-Aconitic acid 1-Propene-1-trans-2,3-tricarboxylic acid 1-Propene-1,2,3-tricarboxylic acid, (1E)- 1-Propene-1,2,3-tricarboxylic acid, (E)- (8CI)(9CI) 1-trans-Propene-1,2,3-tricarboxylic acid Acid Aconitic acid, trans TRA trans-1-Propene-1,2,3-tricarboxylic acid trans-Aconitate trans-Aconitic acid trans-Propene-1,2,3-tricarboxylic acid C6H6O6 174.1082 174.016437924 (1E)-prop-1-ene-1,2,3-tricarboxylic acid trans aconitic acid 4023-65-8 OC(=O)C\C(=C/C(O)=O)C(O)=O InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+ GTZCVFVGUGFEME-HNQUOIGGSA-N belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Tricarboxylic acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Aliphatic acyclic compounds Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Tricarboxylic acid or derivatives aconitic acid Solid logp -0.41 ALOGPS logs -1.41 ALOGPS solubility 6.72e+00 g/l ALOGPS melting_point Mp 194-195° dec. logp -0.52 ChemAxon pka_strongest_acidic 3.15 ChemAxon iupac (1E)-prop-1-ene-1,2,3-tricarboxylic acid ChemAxon average_mass 174.1082 ChemAxon mono_mass 174.016437924 ChemAxon smiles OC(=O)C\C(=C/C(O)=O)C(O)=O ChemAxon formula C6H6O6 ChemAxon inchi InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+ ChemAxon inchikey GTZCVFVGUGFEME-HNQUOIGGSA-N ChemAxon polar_surface_area 111.9 ChemAxon refractivity 35.23 ChemAxon polarizability 13.96 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::NmrTwoD 1564 Specdb::CMs 1419 Specdb::CMs 2632 Specdb::CMs 31269 Specdb::CMs 32350 Specdb::CMs 37865 Specdb::CMs 152674 Specdb::MsIr 996 Specdb::MsIr 997 Specdb::MsIr 998 Specdb::EiMs 1898 Specdb::NmrOneD 1623 Specdb::NmrOneD 8082 Specdb::NmrOneD 8083 Specdb::NmrOneD 8084 Specdb::NmrOneD 8085 Specdb::NmrOneD 8086 Specdb::NmrOneD 8087 Specdb::NmrOneD 8088 Specdb::NmrOneD 8089 Specdb::NmrOneD 8090 Specdb::NmrOneD 8091 Specdb::NmrOneD 8092 Specdb::NmrOneD 8093 Specdb::NmrOneD 8094 Specdb::NmrOneD 8095 Specdb::NmrOneD 8096 Specdb::NmrOneD 8097 Specdb::NmrOneD 8098 Specdb::NmrOneD 8099 Specdb::NmrOneD 8100 Specdb::NmrOneD 8101 Specdb::MsMs 1360 Specdb::MsMs 1361 Specdb::MsMs 1362 Specdb::MsMs 4975 Specdb::MsMs 4976 Specdb::MsMs 4977 Specdb::MsMs 4978 Specdb::MsMs 4979 Specdb::MsMs 4980 Specdb::MsMs 178581 Specdb::MsMs 178582 Specdb::MsMs 178583 Specdb::MsMs 180900 Specdb::MsMs 180901 Specdb::MsMs 180902 Specdb::MsMs 437211 Specdb::MsMs 437212 Specdb::MsMs 437213 Specdb::MsMs 437214 Specdb::MsMs 437215 Specdb::MsMs 439246 Specdb::MsMs 2227012 Specdb::MsMs 2227720 Specdb::MsMs 2229413 Specdb::MsMs 2230044 HMDB00958 32806 #<Reference:0x000055ce318b08a8> #<Reference:0x000055ce318b06f0> #<Reference:0x000055ce318b0538> Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Beer Type 2 specific 0.027 0.045 0.0 mg/100 g Bison Type 1 specific Bison bison 9901 Breakfast cereal Type 2 specific Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Cereals and cereal products Unknown generic Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Fruits Unknown generic Garden tomato (var.) Type 1 specific Solanum lycopersicum var. lycopersicum 397755 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rice Type 1 specific Oryza sativa 4530 Rock ptarmigan Type 1 specific Lagopus muta 64668 Root vegetables Unknown generic Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Soy bean Type 1 specific Glycine max 3847 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823 dry musty nut toasted vegetable Anti feedant 275 Pesticide 1210 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.