Trierucin , CAS No.2752-99-0

CAS: 2752-99-0 Cat. No.: T352759 Fórmula: C₆₉H₁₂₈O₆ Peso molecular: 1053.75 Número CE: 220-399-7 PubChem CID: 5463075

Synonyms

F82435 | GLYCERYL TRIERUCATE [MART.] | AKOS000119841 | Glycerol Tri-13-docosenoate | (Z)-13-DOCOSENOIC ACID TRIGLYCERIDE | 13-Docosenoic acid, 1,2,3-propanetriyl ester | Glyceryl trierucate | Propane-1,2,3-triyl tris((Z)-docos-13-enoate) | N-Methyloacryla

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Especificações

Sinónimos

F82435 | GLYCERYL TRIERUCATE [MART.] | AKOS000119841 | Glycerol Tri-13-docosenoate | (Z)-13-DOCOSENOIC ACID TRIGLYCERIDE | 13-Docosenoic acid, 1,2,3-propanetriyl ester | Glyceryl trierucate | Propane-1,2,3-triyl tris((Z)-docos-13-enoate) | N-Methyloacryla

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Nomes e identificadores

Sorrisos canónicos

CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC

IUPAC Name

2,3-bis[[(Z)-docos-13-enoyl]oxy]propyl (Z)-docos-13-enoate

InChIKey

XDSPGKDYYRNYJI-IUPFWZBJSA-N

INCHI

1S/C69H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,66H,4-24,31-65H2,1-3H3/b28-25-,29-26-,30-27-

SMILES isoméricas

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC

PubChem CID

5463075

Peso molecular

1053.75

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Glycerolipids
      • Subclass Triradylcglycerols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Glycerolipids
• Subclass: Triradylcglycerols
• Intermediate Tree Nodes: Not available
• Direct Parent: Triacylglycerols
• Alternative Parents: Tricarboxylic acids and derivatives Fatty acid esters Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Triacyl-sn-glycerol - Tricarboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
• External Descriptors: Triacylglycerols

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

Propriedades químicas e físicas

• Ponto de fusão (°C): 31° C
• Peso molecular: 1053.700 g/mol
• XLogP3: 28.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 65
• Exact Mass: 1052.97 Da
• Monoisotopic Mass: 1052.97 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 75
• Formal Charge: 0
• Complexity: 1190.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1