D-α-Tocopherylquinone - Moligand™, ≥97% , CAS No.7559-04-8

CAS: 7559-04-8 Cat. No.: S161300 Molecular Weight: 446.72 PubChem CID: 2734086

GRADE & PURITY Moligand™, ≥97%

Synonyms

Tocopherylquinone | Vitamin E Quinone (D-form) | Metarene | alpha-tocopherolquinone

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Tocopherylquinone, d-α is an alpha-tocopherol oxidation product. During hypoxia in rats, levels of tocopherylquinon have been found to rise. It is reported to downregulate respiratory acitvity of mitochondria. It has also displayed antioxidant activities after it is reduced to tocopherylhydroquinone.

Specifications

Synonyms

Tocopherylquinone | Vitamin E Quinone (D-form) | Metarene | alpha-tocopherolquinone

Specifications & Purity

Moligand™, ≥97%

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O)C
• IUPAC Name: 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
• InChIKey: LTVDFSLWFKLJDQ-IEOSBIPESA-N
• INCHI: 1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
• Isomeric SMILES: CC1=C(C(=O)C(=C(C1=O)C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O)C
• RTECS: DK5170000
• PubChem CID: 2734086
• Molecular Weight: 446.72
• Reaxy-Rn: 1916833

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Diterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Diterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpenoids
• Alternative Parents: Prenylquinones P-benzoquinones Tertiary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Diterpenoid - Prenylbenzoquinone - Quinone - P-benzoquinone - Tertiary alcohol - Cyclic ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
• External Descriptors: organic molecular entity

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

Associated Targets(Human)

PTPN2 Tchem T-cell protein-tyrosine phosphatase (1317 Activities)

Discover Target: PTPN2

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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PTPN6 Tchem Protein-tyrosine phosphatase 1C (687 Activities)

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PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)

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PTPRF Tchem Receptor-type tyrosine-protein phosphatase F (LAR) (718 Activities)

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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MCF7 (126967 Activities)

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A549 (127892 Activities)

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NCI-H460 (60772 Activities)

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SF-268 (49410 Activities)

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Associated Targets(non-human)

Cdc25b Dual specificity phosphatase Cdc25B (32 Activities)

Discover Target: Cdc25b

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Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

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Salmonella typhimurium (15756 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Mycobacterium tuberculosis (203094 Activities)

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Canis familiaris (36305 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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CHO (4503 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
• Sensitivity: Heat Sensitive&light sensitive
• Refractive Index: 1.5
• Molecular Weight: 446.700 g/mol
• XLogP3: 8.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 15
• Exact Mass: 446.376 Da
• Monoisotopic Mass: 446.376 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 697.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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