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

CAS: 26934-87-2 Cat. No.: H299692 Summenformel: C₂₂H₃₂O₈ Molekulargewicht: 424.48 EG-Nummer: 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

Lagerung bei -20°C

Shipped In

Eistruhe + Eispads

Specifications

Synonyme

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

Spezifikationen & Reinheit

25μg/mL in Acetonitril

Storage

Lagerung bei -20°C

Verschickt in

Eistruhe + Eispads

Namen und Kennungen

Kanonisches Lächeln

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

Isomere 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 Deutschland

2

Molekulargewicht

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
    • Klasse Prenol lipids
      • Subclass Sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: 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
• Beschreibung: 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

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Oryctolagus cuniculus (11301 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Flammpunkt (°F): 35.6 °F
• Flammpunkt (°C): 2 °C
• Molekulargewicht: 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