3-Methylglutaconic acid - Moligand™,≥98% , CAS No.5746-90-7

CAS: 5746-90-7 Cat. No.: M332019 Formule: C₆H₈O₄ Poids moléculaire: 144.13 Numéro CE: 179-052-2

GRADE & PURITY Moligand™, ≥98%

Synonyms

(2E)-3-methylpent-2-enedioic acid | (E)-3-methylglutaconic acid | (E)-3-methylpent-2-enedioic acid | 3-Methylglutaconic acid | EN300-7372404 | NSC249232 | (E)-3-Methylpentenedioic acid | CHEBI:144330 | (E)-3-Methylglutaconic acid, >=97.0% (HPLC) | 3-Methy

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

3-Methylglutaconic acid is the major metabolites accumulating in 3-Methylglutaconic aciduria (MGTA). 3-Methylglutaconic acid can induce lipid oxidative damage and protein oxidative. 3-Methylglutaconic acid decreases the non-enzymatic antioxidant defenses in cerebral cortex supernatants to elicit oxidative stress in the cerebral cortex. 3-Methylglutaconic acid can be used for brain damage disease research.

Specifications

Synonymes

(2E)-3-methylpent-2-enedioic acid | (E)-3-methylglutaconic acid | (E)-3-methylpent-2-enedioic acid | 3-Methylglutaconic acid | EN300-7372404 | NSC249232 | (E)-3-Methylpentenedioic acid | CHEBI:144330 | (E)-3-Methylglutaconic acid, >=97.0% (HPLC) | 3-Methy

Spécifications et pureté

Moligand™,≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Pureté

≥98%

Noms et identifiants

Pubchem Sid

528759060

Sourires canoniques

CC(=CC(=O)O)CC(=O)O

IUPAC Name

(E)-3-methylpent-2-enedioic acid

InChIKey

WKRBKYFIJPGYQC-DUXPYHPUSA-N

INCHI

1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+

Isomères SMILES

C/C(=C\C(=O)O)/CC(=O)O

Poids moléculaire

144.13

Reaxy-Rn

1722907

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1722907&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acids and conjugates
        • Level5 Branched fatty acids
          • Level6 Methyl-branched fatty acids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Branched fatty acids
• Direct Parent: Methyl-branched fatty acids
• Alternative Parents: Unsaturated fatty acids Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl-branched fatty acid - Unsaturated fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
• External Descriptors: Dicarboxylic acids

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Cibles associées (humaines)

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cibles associées (non humaines)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 144.120 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 144.042 Da
• Monoisotopic Mass: 144.042 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 180.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1