Deoxynivalenol Quality Control Sample,From wheat - 1.137ppm(±0.357ppm) , CAS No.51481-10-8

CAS: 51481-10-8 Cat. No.: B299702 Formula: C₁₅H₂₀O₆ Molecular Weight: 296.32 EC Number: 610-668-0

GRADE & PURITY 1.137ppm(±0.357ppm)，From wheat

Synonyms

(1'R,2S,2'R,3'S,7'R,9'R,10'R)-3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0?,?]dodecan]-5'-en-4'-one | AS-75858 | Trichothec-9-en-8-one, 12,13-epoxy-3,7,15-trihydroxy-, (3-alpha,7-alpha)- | Vomitoxin | 3J6 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(1'R,2S,2'R,3'S,7'R,9'R,10'R)-3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0?,?]dodecan]-5'-en-4'-one | AS-75858 | Trichothec-9-en-8-one, 12,13-epoxy-3,7,15-trihydroxy-, (3-alpha,7-alpha)- | Vomitoxin | 3J6 |

Specifications & Purity

1.137ppm(±0.357ppm)，From wheat

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

Pubchem Sid

508812947

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508812947

Canonical Smiles

CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO

IUPAC Name

(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one

InChIKey

LINOMUASTDIRTM-QGRHZQQGSA-N

INCHI

1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1

Isomeric SMILES

CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO

WGK Germany

3

RTECS

YD0167000

Molecular Weight

296.32

Reaxy-Rn

36544681

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36544681&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 Cyclohexenones Oxanes Secondary alcohols Cyclic alcohols and derivatives Oxacyclic compounds Epoxides Dialkyl ethers Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Trichothecene skeleton - Cyclohexenone - Oxepane - Oxane - Cyclic alcohol - Ketone - Secondary alcohol - Cyclic ketone - Dialkyl ether - Oxirane - Ether - Oxacycle - Organoheterocyclic compound - Organic oxide - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Primary alcohol - 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)

Bipolaris oryzae (287 Activities)

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Arabidopsis thaliana (307 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Mus musculus (284745 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 296.310 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 296.126 Da
• Monoisotopic Mass: 296.126 Da
• Topological Polar Surface Area: 99.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 558.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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