FComEx: (E)-Aconitic acid (PC000468)

Record Information

Version

1.0

Creation date

2015-10-09 22:30:49 UTC

Update date

2017-01-19 02:36:25 UTC

FoodComEx ID

PC000468

FoodDB Record

FDB008305

Chemical Information

Name

(E)-Aconitic acid

Description

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.

CAS Number

4023-65-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
(1e)-1-Propene-1,2,3-tricarboxylate	Generator
(1E)-1-Propene-1,2,3-tricarboxylic acid	biospider
(1e)-Prop-1-ene-1,2,3-tricarboxylic	HMDB
(1E)-Prop-1-ene-1,2,3-tricarboxylic acid	biospider
(1e)1-Propene-1,2,3-tricarboxylate	HMDB
(1e)1-Propene-1,2,3-tricarboxylic acid	HMDB
(e)-1-Propene-1,2,3-tricarboxylate	Generator
(E)-1-Propene-1,2,3-tricarboxylic acid	biospider
(E)-Aconitic acid	biospider
1-Propene-1-trans-2,3-tricarboxylic acid	biospider
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 acid	biospider
Acid	HMDB
Aconitic acid, trans	biospider
TRA	HMDB
trans-1-Propene-1,2,3-tricarboxylic acid	biospider
trans-Aconitate	biospider
trans-Aconitic acid	biospider
trans-Propene-1,2,3-tricarboxylic acid	biospider

Chemical Formula

C6H6O6

IUPAC name

(1E)-prop-1-ene-1,2,3-tricarboxylic acid

InChI Identifier

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+

InChI Key

GTZCVFVGUGFEME-HNQUOIGGSA-N

Isomeric SMILES

OC(=O)C\C(=C/C(O)=O)C(O)=O

Average Molecular Weight

174.1082

Monoisotopic Molecular Weight

174.016437924

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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents