Aflatoxin M2 - ≥98%(HPLC) , CAS No.6885-57-0

CAS: 6885-57-0 Cat. No.: A139558 Formula: C₁₇H₁₄O₇ Molecular Weight: 330.29 EC Number: 229-989-9

GRADE & PURITY ≥98%(HPLC)

Synonyms

AFLATOXIN M2 | AKOS040740685 | SCHEMBL4747210 | A937075 | Afltatoxin M2 (Racemic) | DTXSID20988553 | CHEBI:174444 | OQLKWHFMUPJCJY-UHFFFAOYSA-N | 3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-di

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

A potent hepatotoxic and hepatocarcinogenic mycotoxin, found in milk of cows fed on meal contaminated with aflatoxin B2
Potent liver carcinogen and DNA-damaging agent. It is also mutagenic, teratogenic, and causes immunosuppression in animals.

Specifications

Synonyms

AFLATOXIN M2 | AKOS040740685 | SCHEMBL4747210 | A937075 | Afltatoxin M2 (Racemic) | DTXSID20988553 | CHEBI:174444 | OQLKWHFMUPJCJY-UHFFFAOYSA-N | 3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-di

Specifications & Purity

≥98%(HPLC)

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)

Names and Identifiers

Pubchem Sid

528776693

Canonical Smiles

COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)OC5C4(CCO5)O

IUPAC Name

3-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione

InChIKey

OQLKWHFMUPJCJY-UHFFFAOYSA-N

INCHI

1S/C17H14O7/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/h6,16,20H,2-5H2,1H3

Isomeric SMILES

COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)OC5C4(CCO5)O

Molecular Weight

330.29

Reaxy-Rn

1440986

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1440986&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: Difurocoumarins 1-benzopyrans Coumarans Aryl alkyl ketones Anisoles Pyranones and derivatives Alkyl aryl ethers Tetrahydrofurans Tertiary alcohols Heteroaromatic compounds Lactones Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Difurocoumarocyclopentenone - Difurocoumarin - Benzopyran - 1-benzopyran - Coumaran - Anisole - Aryl ketone - Aryl alkyl ketone - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Tetrahydrofuran - Tertiary alcohol - Ketone - Lactone - Oxacycle - Ether - Acetal - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Organooxygen compound - 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: 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

Chemical and Physical Properties

• Solubility: DMSO or MeOH, DMSO or MeOH
• Sensitivity: Moisture sensitive；Light sensitive
• Molecular Weight: 330.290 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 330.074 Da
• Monoisotopic Mass: 330.074 Da
• Topological Polar Surface Area: 91.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 655.000
• 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