Hercynine - Moligand™, ≥97% , CAS No.534-30-5

CAS: 534-30-5 Cat. No.: P770483 Molecular Weight: 197.23 PubChem CID: 5459798

GRADE & PURITY Moligand™, ≥97%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Hercynine (Histidine-betaine) is an intermediate (precursor) and a redox metabolite of Ergothioneine, which is found in the fine leaf algae, Schizosaccharomyces cerevisiae and honey bees. Hercynine has no effect on scavenging •OH radicals.

Specifications

Specifications & Purity

Moligand™, ≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Grade

Moligand™

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C[N+](C)(C)C(CC1=CN=CN1)C(=O)[O-]
• IUPAC Name: (2S)-3-(1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate
• InChIKey: GPPYTCRVKHULJH-QMMMGPOBSA-N
• INCHI: 1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/t8-/m0/s1
• Isomeric SMILES: C[N+](C)(C)[C@@H](CC1=CN=CN1)C(=O)[O-]
• PubChem CID: 5459798
• Molecular Weight: 197.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Histidine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Histidine and derivatives
• Alternative Parents: L-alpha-amino acids Imidazolyl carboxylic acids and derivatives Aralkylamines Tetraalkylammonium salts Heteroaromatic compounds Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Histidine or derivatives - Alpha-amino acid - L-alpha-amino acid - Imidazolyl carboxylic acid derivative - Aralkylamine - Azole - Imidazole - Tetraalkylammonium salt - Heteroaromatic compound - Quaternary ammonium salt - Carboxylic acid salt - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organic zwitterion - Organic salt - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: N(alpha)-methyl-L-histidines

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: 197.230 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 197.116 Da
• Monoisotopic Mass: 197.116 Da
• Topological Polar Surface Area: 68.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 207.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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