Hexanoyl glycine , CAS No.24003-67-6

CAS: 24003-67-6 Cat. No.: H275565 분자식: C₈H₁₅NO₃ 분자량: 173.21 EC 번호: 998-939-2

Synonyms

Hexanoylglycine | n-Hexanoylglycine | N-hexanoyl-Glycine | Glycine, N-(1-oxohexyl)- | N-Caproylglycine | 2-hexanamidoaceticacid | 2-hexanamidoacetic acid | Caproylglycine | DTXSID60178739 | UV44XX9H2J | NSC224460 | NSC-224460 | EN300-190453 | HY-113150 |

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

개요

Hexanoylglycine is an endogenous metabolite present in Urine that can be used for the research of Ethylmalonic Encephalopathy.

Specifications

동의어

Hexanoylglycine | n-Hexanoylglycine | N-hexanoyl-Glycine | Glycine, N-(1-oxohexyl)- | N-Caproylglycine | 2-hexanamidoaceticacid | 2-hexanamidoacetic acid | Caproylglycine | DTXSID60178739 | UV44XX9H2J | NSC224460 | NSC-224460 | EN300-190453 | HY-113150 |

생화학 및 생리적 메커니즘

Acyl amino acid derivative used as a urinary biomarker for several indications. Increased urinary excretion of hexanoyl glycine in humans is indicative of a deficiency in medium-chain acyl-CoA dehydrogenase.

보관 조건

Store at 2-8°C,Protected from light

배송

Wet ice

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참고

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

이름과 식별자

• 정식 스마일: CCCCCC(=O)NCC(=O)O
• IUPAC Name: 2-(hexanoylamino)acetic acid
• InChIKey: UPCKIPHSXMXJOX-UHFFFAOYSA-N
• INCHI: 1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
• 이성체 SMILES: CCCCCC(=O)NCC(=O)O
• 분자량: 173.21
• Reaxy-Rn: 1773416
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1773416&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - N-acyl-alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Carboximidic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-acyl-alpha-amino acid - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carbonyl group - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
• External Descriptors: N-acylglycine

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

화학 및 물리적 특성

• 용해성: DMSO
• 감도: light & Moisture sensitive
• 분자량: 173.210 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 173.105 Da
• Monoisotopic Mass: 173.105 Da
• Topological Polar Surface Area: 66.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 156.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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