Record Information
Version1.0
Creation date2015-10-09 22:30:49 UTC
Update date2017-01-19 02:36:25 UTC
FoodComEx IDPC000468
FoodDB RecordFDB008305
Chemical Information
Name(E)-Aconitic acid
DescriptionIsolated 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.
CAS Number4023-65-8
Structure
Thumb
Synonyms
SynonymSource
(1e)-1-Propene-1,2,3-tricarboxylateGenerator
(1E)-1-Propene-1,2,3-tricarboxylic acidbiospider
(1e)-Prop-1-ene-1,2,3-tricarboxylicHMDB
(1E)-Prop-1-ene-1,2,3-tricarboxylic acidbiospider
(1e)1-Propene-1,2,3-tricarboxylateHMDB
(1e)1-Propene-1,2,3-tricarboxylic acidHMDB
(e)-1-Propene-1,2,3-tricarboxylateGenerator
(E)-1-Propene-1,2,3-tricarboxylic acidbiospider
(E)-Aconitic acidbiospider
1-Propene-1-trans-2,3-tricarboxylic acidbiospider
1-Propene-1,2,3-tricarboxylic acid, (1E)-biospider
1-Propene-1,2,3-tricarboxylic acid, (E)- (8CI)(9CI)biospider
1-trans-Propene-1,2,3-tricarboxylic acidbiospider
AcidHMDB
Aconitic acid, transbiospider
TRAHMDB
trans-1-Propene-1,2,3-tricarboxylic acidbiospider
trans-Aconitatebiospider
trans-Aconitic acidbiospider
trans-Propene-1,2,3-tricarboxylic acidbiospider
Chemical FormulaC6H6O6
IUPAC name(1E)-prop-1-ene-1,2,3-tricarboxylic acid
InChI IdentifierInChI=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+
InChI KeyGTZCVFVGUGFEME-HNQUOIGGSA-N
Isomeric SMILESOC(=O)C\C(=C/C(O)=O)C(O)=O
Average Molecular Weight174.1082
Monoisotopic Molecular Weight174.016437924
Chemical Taxonomy
Description belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting PointMp 194-195° dec.DFC
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, up to 1 g
Delivery TimeNot Available
Storage Formsolid
Storage Conditions-80°C
StabilityNot Available
PurityNot Available
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Rosa Vazquez Fresnovazquezf@ualberta.ca
Commercial Vendors
AKSci D582
Fluka HMDB0000958
MetaSci HMDB0000958
Toronto Research Chemicals A189885