cis-Aconitic acid

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

ID: Reference1525

Other Names: cis-Oxaloacetic acid;
cis-1-Propene-1,2,3-tricarboxylic acid;
(Z)-Prop-1-ene-1,2,3-tricarboxylic acid;
1,2,3-Propenetricarboxylic acid;
Prop-1-ene-1,2,3-tricarboxylic acid ; more

Formula: C6H6O6

Class: Endogenous Metabolites

Spectral Data

cis-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
No. of Spectral Trees 1
No. of Spectra 77
Tandem Spectra MS1, MS2, MS3
Ionization Methods ESI
Analyzers FT
Last Modification 12/2/2014 3:14:58 PM
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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-IWQZZHSRSA-N
Canonical SMILES C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
CAS 585842
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Other Names cis-Oxaloacetic acid;
cis-1-Propene-1,2,3-tricarboxylic acid;
(Z)-Prop-1-ene-1,2,3-tricarboxylic acid;
1,2,3-Propenetricarboxylic acid;
Prop-1-ene-1,2,3-tricarboxylic acid;
1-Propene-1,2,3-tricarboxylic acid, (1Z)-;
1-Propene-1,2,3-tricarboxylic acid, cis-;
cis-Oxaloacetate

In Other Databases

ChEMBL CHEMBL347285
ChEBI CHEBI:32805
Wikipedia Aconitic acid
KEGG C00417
ChemSpider 558863
PubChem 643757
HMDb HMDB00072
ChemIDPlus 000499127; 000585842