Glutathionylspermidine , CAS No.33932-35-3

CAS: 33932-35-3 Cat. No.: G1235283 Molecular Weight: 434.6

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C(CCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CN
• IUPAC Name: (2S)-2-amino-5-[[(2R)-1-[[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• InChIKey: NEDQLXHBVHSKNV-STQMWFEESA-N
• INCHI: 1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/t12-,13-/m0/s1
• Molecular Weight: 434.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Oligopeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Oligopeptides
• Alternative Parents: Glutamine and derivatives N-acyl-alpha amino acids and derivatives Alpha amino acid amides Cysteine and derivatives L-alpha-amino acids N-acyl amines Fatty acids and conjugates Secondary carboxylic acid amides Amino acids Alkylthiols Carboxylic acids Monocarboxylic acids and derivatives Dialkylamines Organopnictogen compounds Organic oxides Carbonyl compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-oligopeptide - Glutamine or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Cysteine or derivatives - Alpha-amino acid - N-substituted-alpha-amino acid - L-alpha-amino acid - Alpha-amino acid or derivatives - Fatty amide - N-acyl-amine - Fatty acid - Fatty acyl - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Amino acid - Secondary amine - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Alkylthiol - Organic nitrogen compound - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Primary amine - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
• External Descriptors: glutathione 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

Chemical and Physical Properties

• Molecular Weight: 434.600 g/mol
• XLogP3: -5.000
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 17
• Exact Mass: 434.231 Da
• Monoisotopic Mass: 434.231 Da
• Topological Polar Surface Area: 190.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 523.000
• 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