D-pantethine - 80% in H2O , CAS No.16816-67-4

CAS: 16816-67-4 Cat. No.: D616317 Formula: C₂₂H₄₂N₄O₈S₂ Peso molecolare: 554.72 Numero EC: 240-842-8

GRADE & PURITY 80% in H2O

Synonyms

DTXCID901473899 | Tox21_112678 | DB11190 | PANTETHINE [MI] | pantethine | NSC 759269 | Bis-pantethine | D-Pantethine;LBF disulfide | PANTETHINE [WHO-DD] | Butyramide, N,N'-(dithiobis(ethyleneiminocarbonylethylene))bis(2,4-dihydroxy-3,3-dimethyl-, D-(+)- |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Panoramica

D-Pantethine is a dimeric form of D-Pantothenic Acid, which acts as a precursor to Coenzyme A and acyl carrier proteins. It is known that the sulfhydryl group is the metabolically active part of the molecule. Coenzyme A is an essential cofactor in over 70 biological pathways such as fatty acid oxidation, carbohydrate metabolism, and amino acid catabolism. Studies conducted in vitro suggest that D-Pantethine inhibits the activity of aldehyde dehydrogenase, however related metabolites of the compound such as Taurine, D-pantetheine, Coenzyme A and D-pantothenate activate this enzyme.
A form of pantothenic acid or vitamin B5.

Specifications

Sinonimi

DTXCID901473899 | Tox21_112678 | DB11190 | PANTETHINE [MI] | pantethine | NSC 759269 | Bis-pantethine | D-Pantethine;LBF disulfide | PANTETHINE [WHO-DD] | Butyramide, N,N'-(dithiobis(ethyleneiminocarbonylethylene))bis(2,4-dihydroxy-3,3-dimethyl-, D-(+)- |

Specifiche e purezza

80% in H2O

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Argon charged

Spedito in

Wet ice

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Nomi e identificatori

• Pubchem Sid: 528764033
• Sorrisi canonici: OCC(C)(C)[C@@H](O)C(NCCC(NCCSSCCNC(CCNC([C@H](O)C(C)(C)CO)=O)=O)=O)=O
• IUPAC Name: (2R)-N-[3-[2-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
• InChIKey: DJWYOLJPSHDSAL-ROUUACIJSA-N
• INCHI: 1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1
• Isomeri SMILES: CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O
• Peso molecolare: 554.72
• Reaxy-Rn: 1718252
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1718252&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Beta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: N-acyl amines Monosaccharides Secondary carboxylic acid amides Secondary alcohols Dialkyldisulfides Sulfenyl compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta amino acid or derivatives - Fatty amide - Monosaccharide - N-acyl-amine - Fatty acyl - Carboxamide group - Organic disulfide - Secondary alcohol - Secondary carboxylic acid amide - Dialkyldisulfide - Sulfenyl compound - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Alcohol - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• External Descriptors: organic disulfide

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

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in water to 50 mg/mL
• Sensibilità: Hygroscopic
• Peso molecolare: 554.700 g/mol
• XLogP3: -2.200
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 19
• Exact Mass: 554.244 Da
• Monoisotopic Mass: 554.244 Da
• Topological Polar Surface Area: 248.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 652.000
• 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