trans-Aconitic acid

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Systematic / IUPAC Name: (1E)-1-Propene-1,2,3-tricarboxylic acid

ID: Reference350

Other Names: (E)-1-Propene-1,2,3-tricarboxylic acid;
trans-Propene-1,2,3-tricarboxylic acid;
(E)-Prop-1-ene-1,2,3-tricarboxylic acid;
(1E)-Prop-1-ene-1,2,3-tricarboxylic acid;
Prop-1-ene-1,2,3-tricarboxylic acid ; more

Formula: C6H6O6

Class: Endogenous Metabolites

Spectral Data

trans-Aconitic acid mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Elite; Q Exactive Orbitrap
No. of Spectral Trees 2
No. of Spectra 176
Tandem Spectra MS1, MS2, MS3
Ionization Methods ESI
Analyzers FT
Last Modification 10/11/2016 9:40:43 AM
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Identificators

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+
InChI Key GTZCVFVGUGFEME-HNQUOIGGSA-N
Canonical SMILES C(/C(=C\C(=O)O)/C(=O)O)C(=O)O
CAS 4023658
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Other Names (E)-1-Propene-1,2,3-tricarboxylic acid;
trans-Propene-1,2,3-tricarboxylic acid;
(E)-Prop-1-ene-1,2,3-tricarboxylic acid;
(1E)-Prop-1-ene-1,2,3-tricarboxylic acid;
Prop-1-ene-1,2,3-tricarboxylic acid;
1-Propene-1,2,3-tricarboxylic acid, (1E)-;
(1E)-Prop-1-ene-1,2,3-tricarboxylic;
1-Propene-1-trans-2,3-tricarboxylic acid;
trans-1-Propene-1,2,3-tricarboxylic acid;
(E)-Aconitic acid;
Aconitic acid, trans-

In Other Databases

Wikipedia Aconitic acid
HMDb HMDB00958; HMDB00461
ChemIDPlus 004023658
ChemSpider 392201
ChEBI CHEBI:32806
ChEMBL CHEMBL153658
KEGG C02341
PubChem 444212