HT-2 Toxin-13C22 - 25μg/mL in acetonitrile , CAS No.26934-87-2

CAS: 26934-87-2 Cat. No.: H299692 Molecular Weight: 424.48 EC Number: 621-720-7

GRADE & PURITY 25μg/mL in acetonitrile

Synonyms

Q27896911 | Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 15-acetate 8-(3-methylbutanoate), (3alpha,4beta,8alpha)- | CHEBI:138861 | NSC-42123 | STL197971 | Trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol, 12,13-epoxy-, 15-acetate 8-isovalerate | NCGC0038

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Q27896911 | Trichothec-9-ene-3, 4, 8, 15-tetrol, 12, 13-epoxy-, 15-acetate 8-(3-methylbutanoate), (3alpha, 4beta, 8alpha)- | CHEBI:138861 | NSC-42123 | STL197971 | Trichothec-9-ene-3alpha, 4beta, 8alpha, 15-tetrol, 12, 13-epoxy-, 15-acetate 8-isovalerate | NCGC0038

Specifications & Purity

25μg/mL in acetonitrile

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)O)C)COC(=O)C
• IUPAC Name: [(1S,2R,4S,7R,9R,10R,11S,12S)-2-(acetyloxymethyl)-10,11-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
• InChIKey: PNKLMTPXERFKEN-MLXHEQMXSA-N
• INCHI: 1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22-/m0/s1
• Isomeric SMILES: CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)COC(=O)C
• WGK Germany: 2
• Molecular Weight: 424.48
• Reaxy-Rn: 25842689
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25842689&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Trichothecenes
• Alternative Parents: Oxepanes Fatty acid esters Oxanes Dicarboxylic acids and derivatives Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid esters 1,2-diols Oxacyclic compounds Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Trichothecene skeleton - Fatty acid ester - Oxepane - Fatty acyl - Dicarboxylic acid or derivatives - Oxane - Cyclic alcohol - Carboxylic acid ester - 1,2-diol - Secondary alcohol - Ether - Oxirane - Organoheterocyclic compound - Dialkyl ether - Oxacycle - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alcohol - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as trichothecenes. These are sesquiterpene mycotoxins structurally characterized by the presence of an epoxide ring and a benzopyran derivative with a variant number of hydroxyl, acetyl, or other substituents. The most important structural features causing the biological activities of trichothecenes are the 12,13-epoxy ring, the presence of hydroxyl or acetyl groups at appropriate positions on the trichothecene nucleus and the structure and position of the side-chain.
• External Descriptors: Not available

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)

K562 (73714 Activities)

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Associated Targets(non-human)

Arabidopsis thaliana (307 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Triticum aestivum (1582 Activities)

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Gallus gallus (1187 Activities)

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Oryctolagus cuniculus (11301 Activities)

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Mus musculus (284745 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 35.6 °F
• Flash Point(°C): 2 °C
• Molecular Weight: 424.500 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 424.21 Da
• Monoisotopic Mass: 424.21 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 777.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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