Aflatoxin M1 quality control sample in milk powder - 0.5±0.1ug/kg , CAS No.6795-23-9

CAS: 6795-23-9 Cat. No.: A299698 Formula: C₁₇H₁₂O₇ Molecular Weight: 328.27 EC Number: 229-865-4

GRADE & PURITY 0.5±0.1ug/kg

Synonyms

Aflatoxin M1, from Aspergillus flavus | UNII-I3020O28I3 | AFLATOXINM1 | EINECS 229-865-4 | (6aR,9aR)-9a-hydroxy-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione | NCGC00165795-01 | pyrimidine-5-carboxylate | Q269983

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Aflatoxin M1, from Aspergillus flavus | UNII-I3020O28I3 | AFLATOXINM1 | EINECS 229-865-4 | (6aR,9aR)-9a-hydroxy-4-methoxy-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h]chromene-1,11-dione | NCGC00165795-01 | pyrimidine-5-carboxylate | Q269983

Specifications & Purity

0.5±0.1ug/kg

Storage

Store at -20°C,Desiccated

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: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)OC5C4(C=CO5)O
• IUPAC Name: (3R,7R)-3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione
• InChIKey: MJBWDEQAUQTVKK-IAGOWNOFSA-N
• INCHI: 1S/C17H12O7/c1-21-9-6-10-13(17(20)4-5-22-16(17)23-10)14-12(9)7-2-3-8(18)11(7)15(19)24-14/h4-6,16,20H,2-3H2,1H3/t16-,17-/m1/s1
• Isomeric SMILES: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)O[C@@H]5[C@]4(C=CO5)O
• WGK Germany: 3
• Molecular Weight: 328.27
• Reaxy-Rn: 1441575
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1441575&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Coumarins and derivatives
• Subclass: Furanocoumarins
• Intermediate Tree Nodes: Angular furanocoumarins - Aflatoxins
• Direct Parent: Difurocoumarocyclopentenones
• Alternative Parents: 1-benzopyrans Coumarans Aryl alkyl ketones Anisoles Pyranones and derivatives Alkyl aryl ethers Tertiary alcohols Heteroaromatic compounds Dihydrofurans Lactones Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Difurocoumarocyclopentenone - Benzopyran - 1-benzopyran - Coumaran - Anisole - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Pyranone - Pyran - Benzenoid - Tertiary alcohol - Dihydrofuran - Heteroaromatic compound - Lactone - Ketone - Acetal - Oxacycle - Ether - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as difurocoumarocyclopentenones. These are polycyclic aromatic compounds containing a cyclopenten-2-one ring fused to the coumarin moiety of the difurocoumarin skeleton.
• External Descriptors: Aflatoxins and related substances - Aflatoxins

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: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 328.058 Da
• Monoisotopic Mass: 328.058 Da
• Topological Polar Surface Area: 91.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 695.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

Frequently Asked Questions

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 6795-23-9, the molecular formula is C17H12O7, and the molecular weight is 328.27 g/mol. InChIKey MJBWDEQAUQTVKK-IAGOWNOFSA-N.