cis-Epoxysuccinic Acid - Moligand™, ≥97%(T) , Agonist of succinate receptor, CAS No.16533-72-5, Agonist of succinate receptor

CAS: 16533-72-5 Cat. No.: C153802 Molecular Weight: 132.07 Beilstein Registry Number: 18(5)7,3 EC Number: 240-604-3

GRADE & PURITY Moligand™, ≥97%(T)

Synonyms

NCGC00013522-02 | 2222820-55-3 | D90518 | (2R,3S)-oxirane-2,3-dicarboxylic acid | cis-AthylenoxiddicarbonsA currencyure | AS-65405 | E0449 | cis-2,3 expoxysuccinate | cis-2,3-Oxiranedicarboxylic acid | NCGC00013522 | GEO-01295 | HY-125791 | DTXSID70101695

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NCGC00013522-02 | 2222820-55-3 | D90518 | (2R, 3S)-oxirane-2, 3-dicarboxylic acid | cis-AthylenoxiddicarbonsA currencyure | AS-65405 | E0449 | cis-2, 3 expoxysuccinate | cis-2, 3-Oxiranedicarboxylic acid | NCGC00013522 | GEO-01295 | HY-125791 | DTXSID70101695

Specifications & Purity

Moligand™, ≥97%(T)

Storage

Room temperature

Shipped In

Normal

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of succinate receptor

Purity

≥97%(T)

Names and Identifiers

• Pubchem Sid: 488192664
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192664
• Canonical Smiles: C1(C(O1)C(=O)O)C(=O)O
• IUPAC Name: (2R,3S)-oxirane-2,3-dicarboxylic acid
• InChIKey: DCEMCPAKSGRHCN-XIXRPRMCSA-N
• INCHI: 1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/t1-,2+
• Isomeric SMILES: [C@@H]1([C@H](O1)C(=O)O)C(=O)O
• Alternate CAS: 16533-72-5,2222820-55-3
• Molecular Weight: 132.07
• Beilstein: 18(5)7,3
• Reaxy-Rn: 82361
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=82361&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Epoxides
      • Subclass Oxirane carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Epoxides
• Subclass: Oxirane carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxirane carboxylic acids
• Alternative Parents: Dicarboxylic acids and derivatives Oxacyclic compounds Dialkyl ethers Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxirane carboxylic acid - Dicarboxylic acid or derivatives - Oxacycle - Ether - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxirane carboxylic acids. These are compounds containing an oxirane ring bearing a carboxylic acid group.
• External Descriptors: Not available

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

Associated Targets(Human)

SUCNR1 Tchem Succinate receptor 1 (2 Activities)

Discover Target: SUCNR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 149.0 to 155.0 °C
• Molecular Weight: 132.070 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 132.006 Da
• Monoisotopic Mass: 132.006 Da
• Topological Polar Surface Area: 87.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 144.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Sen Yang, Li Wu, Yujian He, Xiangjun Li.  (2024)  Identification of 3-hydroxyaspartate with two chiral centers by capillary electrophoresis-mass spectrometry and vibrational circular dichroism independent of single enantiomer standard.  ANALYTICA CHIMICA ACTA,      [PMID:39182968] [10.1016/j.aca.2024.343025]