GRADE & PURITY Analytical standard

Synonyms

EINECS 219-113-3 | AKOS015893024 | FT-0634223 | heneicosylic acid | J-015173 | MFCD00002805 | FA 21:0 | Henicosanoic acid | n-Heneicosanoate | SCHEMBL63618 | UNII-NRY04FUK8H | Henicosanoicacid | n-Heneicosanoic acid | DTXSID0021595 | CHEBI:39248 | H0010 |

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

EINECS 219-113-3 | AKOS015893024 | FT-0634223 | heneicosylic acid | J-015173 | MFCD00002805 | FA 21:0 | Henicosanoic acid | n-Heneicosanoate | SCHEMBL63618 | UNII-NRY04FUK8H | Henicosanoicacid | n-Heneicosanoic acid | DTXSID0021595 | CHEBI:39248 | H0010 |

Especificaciones y pureza

analytical standard

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Analytical standard

Nombres e identificadores

• Sonrisas canónicas: CCCCCCCCCCCCCCCCCCCCC(=O)O
• IUPAC Name: henicosanoic acid
• InChIKey: CKDDRHZIAZRDBW-UHFFFAOYSA-N
• INCHI: 1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)
• Isómeros SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)O
• Peso molecular: 326.56
• Reaxy-Rn: 1711889
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1711889&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Long-chain fatty acids
• Alternative Parents: Straight chain fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Long-chain fatty acid - Straight chain fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
• External Descriptors: Straight chain fatty acids

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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de ebullición (°C): 170℃
• Punto de fusión (°C): 74-75℃
• Peso molecular: 326.600 g/mol
• XLogP3: 9.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 19
• Exact Mass: 326.318 Da
• Monoisotopic Mass: 326.318 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 238.000
• 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

Referencias

1. Qiong Wu, Jing Yu, Mingjin Zhang, Yinran Xiong, Lijia Zhu, Bo Wei, Ting Wu, Yiping Du.  (2023)  Serum lipidomic profiling for liver cancer screening using surface-assisted laser desorption ionization MS and machine learning.  TALANTA,      [PMID:37931569] [10.1016/j.talanta.2023.125371]

2. Hongxu Zhou, Qing Jiang, Xin He, Xian Fu, Jun-Yan Liu.  (2024)  A complementary method with PFBBr-derivatization based on GC-EI-MS platform for the simultaneous quantitation of short-, medium- and long -chain fatty acids in murine plasma and feces samples.  Analytical Methods,      [PMID:38562090] [10.1039/D3AY02271D]