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(Z)-aconitic acid

Chemical Structure

General Material Information

Preferred name (Z)-aconitic acid
Trivial Name cis-Aconitic acid
Short Description cis-aconitic acid
Formula C6 H6 O6
CAS Number 585-84-2
ECHA Number 209-564-4
FDA UNII OF5471ZHRR
Nikkaji Number J37.488A
Beilstein Number 1725829
MDL MFCD00063184
xLogP3-AA -1.00 (est)
Bio Activity Summary External link
NMR Predictor External link
Synonyms
  • cis-oxalo acetic acid
  • cis- aconic acid
  • cis- aconitic acid
  • (1Z)- prop-1-ene-1,2,3-tricarboxylic acid
  • (Z)- prop-1-ene-1,2,3-tricarboxylic acid
  • 1,cis-2,3-propene tricarboxylic acid
  • (1Z)- propene-1,2,3-tricarboxylic acid
  • (1Z)-1-propene-1,2,3-tricarboxylic acid
  • (Z)-1-propene-1,2,3-tricarboxylic acid
  • cis- propene-1,2,3-tricarboxylic acid
  • cis-1-propene-1,2,3-tricarboxylic acid
  • 1-propene-1,2,3-tricarboxylic acid, (1Z)-
  • 1-propene-1,2,3-tricarboxylic acid, (Z)-
  • 1-propene-1,2,3-tricarboxylic acid, cis-
  • 1,cis-2,3-propenetricarboxylic acid
  • cis-1 2 3-propenetricarboxylic acid
  • (Z)-prop-1-ene-1,2,3-tricarboxylic acid
  • 1-Propene-1,2,3-tricarboxylic acid, (1Z)-
  • 1-Propene-1,2,3-tricarboxylic acid, (Z)-
  • (1Z)-1-Propene-1,2,3-tricarboxylic acid
  • cis-Aconitic acid
  • NSC 227901

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Literature & References

(Z)-prop-1-ene-1,2,3-tricarboxylic acid
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):643757
Pubchem (sid):134975772
Publications by PubMed
The urinary metabolomics profile of an Italian autistic children population and their unaffected siblings.
Metabonomic analysis of the toxic effects of TM208 in rat urine by HPLC-ESI-IT-TOF/MS.
A HPLC-Q-TOF-MS-based urinary metabolomic approach to identification of potential biomarkers of metabolic syndrome.
Urinary loss of tricarboxylic acid cycle intermediates as revealed by metabolomics studies: an underlying mechanism to reduce lipid accretion by whey protein ingestion?
Biochemistry of microbial itaconic acid production.
Metabolic profiling reveals sphingosine-1-phosphate kinase 2 and lyase as key targets of (phyto-) estrogen action in the breast cancer cell line MCF-7 and not in MCF-12A.
Insights on the chemical basis of the astringency of Spanish red wines.
Metabolic profiling and predicting the free radical scavenging activity of guava (Psidium guajava L.) leaves according to harvest time by 1H-nuclear magnetic resonance spectroscopy.
Urinary metabonomics study in a rat model in response to protein-energy malnutrition by using gas chromatography-mass spectrometry and liquid chromatography-mass spectrometry.
Characterization of taste-active fractions in red wine combining HPLC fractionation, sensory analysis and ultra performance liquid chromatography coupled with mass spectrometry detection.
Flavonoid glucuronides and a chromone from the aquatic macrophyte Stratiotes aloides.
[Metabonomic profiling of plasma metabolites in Wistar rats to study the effect of aging by means of GC/TOFMS-based techniques].
A novel monoclonal antibody specific to peptide pdnaelvlltlgqawqg.
Biotechnological production of itaconic acid and its biosynthesis in Aspergillus terreus.
Abnormal tricarboxylic acid cycle metabolites in isovaleric acidaemia.
Preparation and characterization of a novel monoclonal antibody specific to human CAD protein.
Cloning and functional characterization of the cis-aconitic acid decarboxylase (CAD) gene from Aspergillus terreus.
Metabonomic analysis of hepatitis B virus-induced liver failure: identification of potential diagnostic biomarkers by fuzzy support vector machine.
Bacillus decisifrondis sp. nov., isolated from soil underlying decaying leaf foliage.
[Simultaneous determination of twenty-one organic acids in food by ion chromatography with eluent autogeneration].
Detection of new fumonisin mycotoxins and fumonisin-like compounds by reversed-phase high-performance liquid chromatography/electrospray ionization ion trap mass spectrometry.
Purification and characterization of cis-aconitic acid decarboxylase from Aspergillus terreus TN484-M1.
HPMA copolymers with pH-controlled release of doxorubicin: in vitro cytotoxicity and in vivo antitumor activity.
The methylcitric acid pathway in Ralstonia eutropha: new genes identified involved in propionate metabolism.
[The use of liposomal form of phenylimide of cis-aconitic acid in herpes therapy].
Lactoferrin. Antiviral activity of lactoferrin.
Antiviral effects of milk proteins: acylation results in polyanionic compounds with potent activity against human immunodeficiency virus types 1 and 2 in vitro.
Immunotargeting of daunomycin to localized and metastatic human colon adenocarcinoma in athymic mice.
Erythrocyte membrane-bound daunorubicin as a delivery system in anticancer treatment.
Genetic mapping, distribution, and properties of an aconitase isozyme in Anopheles albimanus (Diptera:Culicidae).
[The significance of the cis-aconitic acid for the biological inactivation of the 3,4-benzopyrene cancerogenesis (author's transl)].
Transport of tricarboxylic acids in Salmonella typhimurium.
alpha-Methyl-cis-aconitic acid. Aconitase substrate. II. Substrate properties and aconitase mechanism.
Alpha-methyl-cis-aconitic acid, cis-aconitase substrate. I. Synthesis.
Isolation of trans-Aconitic Acid from the Moss Mnium affine.
Biosynthesis of itaconic acid in Aspergillus terreus. III. The properties and reaction mechanism of cis-aconitic acid decarboxylase.
[Colorimetric microdetermination of citric acid and of cis-aconitic acid].
The effect of pH on the stability of cis-aconitic acid in dilute solution.

Other Information

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
CHEBI:View
CHEMBL:View
Golm Metabolome Database:Search
Metabolomics Database:Search
UM BBD:Search
KEGG (GenomeNet):C00417
HMDB (The Human Metabolome Database):HMDB00072
FooDB:FDB008306
YMDB (Yeast Metabolome Database):YMDB00630
Export Tariff Code:2917.19.5050
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 174.10902404785
Boiling Point 542 to 543°C @ 760 mm Hg
Flash Point TCC Value 295.56 °C TCC
logP (o/w) -0.14
Shelf life 8 months (or longer if stored properly.)
Storage notes Refrigerate in tightly sealed containers.
Solubility
alcohol Yes
water, 1.938e+005 mg/L @ 25 °C (est) Yes
water, 4.00E+05 mg/L @ 25 °C (exp) Yes

Organoleptic Properties

Flavor Type: Winey
winey, acidic
General comment Wine acid

Occurrences

Potential Uses

Applications
Flavoring purposes Wine

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xn - Harmful.
R 36/38 - Irritating to skin and eyes.
R 40 - Possible risks of irreversable effects.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
Carcinogenicity (Category 2), H351
GHS Label elements, including precautionary statements
Pictogramhealth-hazard.jpg
Signal word Warning
Hazard statement(s)
H351 - Suspected of causing cancer
Precautionary statement(s)
P201 - Obtain special instructions before use.
P202 - Do not handle until all safety precautions have been read and understood.
P281 - Use personal protective equipment as required.
P308 + P313 - IF exposed or concerned: Get medical advice/attention.
P405 - Store locked up.
P501 - Dispose of contents/ container to an approved waste disposal plant.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavoring agents
Recommendation for (Z)-aconitic acid usage levels up to:
not for fragrance use.
Recommendation for (Z)-aconitic acid flavor usage levels up to:
25.0000 ppm in the finished product.

Safety references

EPI System: View
Daily Med:search
Chemical Carcinogenesis Research Information System:Search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):585-84-2
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :643757
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
(Z)-prop-1-ene-1,2,3-tricarboxylic acid
Chemidplus:0000585842