Isocitric acid - Moligand™,≥99% , CAS No.320-77-4

CAS: 320-77-4 Cat. No.: I1369951 Molecular Weight: 192.12 EC Number: 206-282-3

GRADE & PURITY Moligand™, ≥99%

Synonyms

Isocitrate | 1-Hydroxypropane-1,2,3-tricarboxylic acid | 3-carboxy-2,3-dideoxy-1-hydroxypropan-1,2,3-tricarboxylic acid | 3-carboxy-2-hydroxypentane-1,5-dioic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Isocitrate | 1-Hydroxypropane-1, 2, 3-tricarboxylic acid | 3-carboxy-2, 3-dideoxy-1-hydroxypropan-1, 2, 3-tricarboxylic acid | 3-carboxy-2-hydroxypentane-1, 5-dioic acid

Specifications & Purity

Moligand™, ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C(C(C(C(=O)O)O)C(=O)O)C(=O)O
• IUPAC Name: 1-hydroxypropane-1,2,3-tricarboxylic acid
• InChIKey: ODBLHEXUDAPZAU-UHFFFAOYSA-N
• INCHI: 1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)
• Isomeric SMILES: C(C(C(C(=O)O)O)C(=O)O)C(=O)O
• Alternate CAS: 320-77-4,1637-73-6 (tri-hydrochloride salt)
• NSC Number: 203797
• MeSH Entry Terms: isocitrate;isocitric acid;isocitric acid, (11)C-labeled;isocitric acid, calcium salt;isocitric acid, disodium salt;isocitric acid, potassium salt;isocitric acid, sodium salt;isocitric acid, trisodium salt
• Molecular Weight: 192.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Beta hydroxy acids and derivatives Monosaccharides Alpha hydroxy acids and derivatives Secondary alcohols Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Beta-hydroxy acid - Monosaccharide - Hydroxy acid - Alpha-hydroxy acid - Secondary alcohol - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
• External Descriptors: tricarboxylic acid

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

Chemical and Physical Properties

• Molecular Weight: 192.120 g/mol
• XLogP3: -1.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 192.027 Da
• Monoisotopic Mass: 192.027 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 233.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• 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. Wenjuan Liu, Junjie Li, Sihan Xu, Yixu Wang, Jiawei Li, Shou Wang, Li Fu, Min Jiang, Gang Bai.  (2024)  Phillyrin and its metabolites exert antipyretic effects by targeting the NAD+ binding domain of GAPDH, MDH2 and IDH2.  PHYTOMEDICINE,      [PMID:39191169] [10.1016/j.phymed.2024.155955]