Aflatoxin Quality Control Sample,From wheat - 19.15 ppb(±9.27 ppb) , CAS No.1165-39-5

CAS: 1165-39-5 Cat. No.: A299714 Summenformel: C₁₇H₁₂O₇ Molekulargewicht: 328.27 Beilstein Registry Number: 1269174 EG-Nummer: 214-615-9

GRADE & PURITY 19.15 ppb(±9.27 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

Synonyme

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

Spezifikationen & Reinheit

19.15 ppb(±9.27 ppb)

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Namen und Kennungen

Pubchem Sid

504752555

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752555

Kanonisches Lächeln

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

Isomere SMILES

COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1

WGK Deutschland

2

Molekulargewicht

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
    • Klasse Coumarins and derivatives
      • Subclass Furanocoumarins
        • Ebene5 Angular furanocoumarins
          • Ebene6 Aflatoxins
            • Ebene7 Difurocoumarolactones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Moisture sensitive
• Molekulargewicht: 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