Aflatoxin Quality Control Sample,From corn - 130.1 ppb(±27.97 ppb) , CAS No.1165-39-5

CAS: 1165-39-5 Cat. No.: A299710 Molecular Weight: 328.27 Beilstein Registry Number: 1269174 EC Number: 214-615-9

GRADE & PURITY 130.1 ppb(±27.97 ppb)

Synonyms

AFLATOXIN G1|Aflatoxin|1165-39-5|1402-68-2|Aflatoxin G|Aflatoxin, crude|Aflatoxin G1-d3|11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione|5-(methyloxy)-3,4,7a,10a-tetrahydro-1H,12H-furo[3',2':4,5]fu

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AFLATOXIN G1 | Aflatoxin | 1165-39-5 | 1402-68-2 | Aflatoxin G | Aflatoxin, crude | Aflatoxin G1-d3 | 11-methoxy-6, 8, 16, 20-tetraoxapentacyclo[10.8.0.02, 9.03, 7.013, 18]icosa-1, 4, 9, 11, 13(18)-pentaene-17, 19-dione | 5-(methyloxy)-3, 4, 7a, 10a-tetrahydro-1H, 12H-furo[3', 2':4, 5]fu

Specifications & Purity

130.1 ppb(±27.97 ppb)

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: 488181988
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181988
• Canonical Smiles: COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1
• IUPAC Name: 11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione
• InChIKey: XWIYFDMXXLINPU-UHFFFAOYSA-N
• INCHI: 1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3
• Isomeric SMILES: COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1
• WGK Germany: 2
• Molecular Weight: 328.27
• Beilstein: 1269174
• Reaxy-Rn: 1299768
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1299768&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Coumarins and derivatives
      • Subclass Furanocoumarins
        • Level5 Angular furanocoumarins
          • Level6 Aflatoxins
            • Level7 Difurocoumarolactones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Furanocoumarins
• Intermediate Tree Nodes: Angular furanocoumarins - Aflatoxins
• Direct Parent: Difurocoumarolactones
• Alternative Parents: 1-benzopyrans Coumarans Anisoles Pyranones and derivatives Alkyl aryl ethers Heteroaromatic compounds Dihydrofurans Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Difurocoumarolactone - Benzopyran - 1-benzopyran - Coumaran - Anisole - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Dihydrofuran - Carboxylic acid ester - Lactone - Acetal - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Ether - Monocarboxylic acid or derivatives - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as difurocoumarolactones. These are polycyclic aromatic compounds containing a delta-valerolactone ring fused to the coumarin moiety of the difurocoumarin skeleton.
• External Descriptors: a secondary metabolite

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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 328.270 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 328.058 Da
• Monoisotopic Mass: 328.058 Da
• Topological Polar Surface Area: 80.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 666.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

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