1,3-Diolein - ≥99% , CAS No.2465-32-9

CAS: 2465-32-9 Cat. No.: D353145 Peso molecular: 620.99 Número EC: 219-569-3

GRADE & PURITY ≥99%

Synonyms

Dioleoylglycerol | 1,3-Di(cis-9-octadecenoyl)glycerol | [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate | Glyceryl 1,3-dioleate | sn-1,3-Dioleoylglycerol | (Z,Z)-1,3-Dioctadecenoyl glycerol | 2-Hydroxy-1,3-propanediyl dioleate | 1,3-Diol

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

Dioleoylglycerol | 1, 3-Di(cis-9-octadecenoyl)glycerol | [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate | Glyceryl 1, 3-dioleate | sn-1, 3-Dioleoylglycerol | (Z, Z)-1, 3-Dioctadecenoyl glycerol | 2-Hydroxy-1, 3-propanediyl dioleate | 1, 3-Diol

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)O
• IUPAC Name: [2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
• InChIKey: DRAWQKGUORNASA-CLFAGFIQSA-N
• INCHI: 1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-
• Isómeros SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC
• Peso molecular: 620.99
• Reaxy-Rn: 1730340
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1730340&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Glycerolipids
      • Subclass Diradylglycerols
        • Level5 Diacylglycerols
          • Level6 1,3-diacylglycerols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Glycerolipids
• Subclass: Diradylglycerols
• Intermediate Tree Nodes: Diacylglycerols
• Direct Parent: 1,3-diacylglycerols
• Alternative Parents: Fatty acid esters Dicarboxylic acids and derivatives Secondary alcohols Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-acyl-sn-glycerol - Fatty acid ester - Fatty acyl - Dicarboxylic acid or derivatives - Secondary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.
• External Descriptors: 1,3-diglyceride - dioleoylglycerol

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

Objetivos asociados (humanos)

A549 (127892 Activities)

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HepG2 (196354 Activities)

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MDA-MB-231 (73002 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 621.000 g/mol
• XLogP3: 14.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 36
• Exact Mass: 620.538 Da
• Monoisotopic Mass: 620.538 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 615.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1

Referencias

1. Yingjie Lu, Yuqi Cao, Danqing Chen, Yaobin Zhou, Li Zhang, Yue Su, Yinlong Guo.  (2022)  An online derivatization strategy targeting carbon–carbon double bonds by laser-ablation carbon fiber ionization mass spectrometry imaging: Unraveling the spatial characteristic in mountain-cultivated ginseng and garden-cultivated ginseng with different ages.  FOOD CHEMISTRY,      [PMID:36608558] [10.1016/j.foodchem.2022.135365]

2. Bowen Yang, Tian Zhao, Shengyang Ji, Yan Liu, Minghao Xu, Baiyi Lu.  (2024)  Molecular dynamics simulations of the interfacial behaviors and photo-oxidation of phytosterol under different emulsion oil content.  FOOD CHEMISTRY,      [PMID:38663239] [10.1016/j.foodchem.2024.139292]