Isodesmosine , CAS No.991-01-5

CAS: 991-01-5 Cat. No.: I1019013 PubChem CID: 13811

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=[N+](C(=C1CCC(C(=O)O)N)CCCC(C(=O)O)N)CCCCC(C(=O)O)N)CCC(C(=O)O)N
• IUPAC Name: 2-amino-6-[2-(4-amino-4-carboxybutyl)-3,5-bis(3-amino-3-carboxypropyl)pyridin-1-ium-1-yl]hexanoic acid
• InChIKey: RGXCTRIQQODGIZ-UHFFFAOYSA-O
• INCHI: 1S/C24H39N5O8/c25-16(21(30)31)4-1-2-11-29-13-14(7-9-18(27)23(34)35)12-15(8-10-19(28)24(36)37)20(29)6-3-5-17(26)22(32)33/h12-13,16-19H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1
• Isómeros SMILES: C1=C(C=[N+](C(=C1CCC(C(=O)O)N)CCCC(C(=O)O)N)CCCCC(C(=O)O)N)CCC(C(=O)O)N
• CAS alternativo: 991-01-5
• PubChem CID: 13811
• Términos de entrada MeSH: Isodesmosine

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: Alpha amino acids Aralkylamines Pyridinium derivatives Heteroaromatic compounds Amino acids Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Alpha-amino acid - Alpha-amino acid or derivatives - Aralkylamine - Pyridine - Pyridinium - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Azacycle - Organoheterocyclic compound - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Hydrocarbon derivative - Amine - Organic cation - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
• External Descriptors: pyridinium ion - lysine derivative

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

Propiedades químicas y físicas

• Peso molecular: 526.600 g/mol
• XLogP3: -10.100
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 19
• Exact Mass: 526.288 Da
• Monoisotopic Mass: 526.288 Da
• Topological Polar Surface Area: 257.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 1
• Complexity: 755.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1