Zearalenone Quality Control Sample,From corn - 848.81±158.05ppb , CAS No.36455-70-6

CAS: 36455-70-6 Cat. No.: Z299704 Molecular Weight: 318.147 PubChem CID: 12445020

GRADE & PURITY 848.81±158.05ppb

Synonyms

cis-Zearalenone|(S,E)-14,16-Dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-benzo[c][1]oxacyclotetradecine-1,7(8H)-dione|36455-70-6|(S,Z)-14,16-Dihydroxy-3-methyl-3,4,5,6,9,10-hexahydro-1H-benzo[c][1]oxacyclotetradecine-1,7(8H)-dione|cis Zearalenone|MBMQEIFV

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Pribolab Reference Material is naturally contaminated.This finely ground product is packaged in appropriately sized zippered sealed foil pouches under sterilized.The samples may contain traces of other matrice

Specifications

Synonyms

cis-Zearalenone | (S, E)-14, 16-Dihydroxy-3-methyl-3, 4, 5, 6, 9, 10-hexahydro-1H-benzo[c][1]oxacyclotetradecine-1, 7(8H)-dione | 36455-70-6 | (S, Z)-14, 16-Dihydroxy-3-methyl-3, 4, 5, 6, 9, 10-hexahydro-1H-benzo[c][1]oxacyclotetradecine-1, 7(8H)-dione | cis Zearalenone | MBMQEIFV

Specifications & Purity

848.81±158.05ppb

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

• Canonical Smiles: CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1
• IUPAC Name: (4S,12Z)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
• InChIKey: MBMQEIFVQACCCH-MIBUCLJRSA-N
• INCHI: 1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3-/t12-/m0/s1
• Isomeric SMILES: C[C@H]1CCCC(=O)CCC/C=C\C2=C(C(=CC(=C2)O)O)C(=O)O1
• PubChem CID: 12445020
• Molecular Weight: 318.147

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Macrolides and analogues
      • Subclass Zearalenones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Macrolides and analogues
• Subclass: Zearalenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Zearalenones
• Alternative Parents: Hydroxybenzoic acid derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Lactones Cyclic ketones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Zearalenone-skeleton - Dihydroxybenzoic acid - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Vinylogous acid - Carboxylic acid ester - Ketone - Lactone - Cyclic ketone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organic oxide - Organooxygen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as zearalenones. These are macrolides which contains a fourteen-member lactone fused to 1,3-dihydroxybenzene.
• 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

• Molecular Weight: 318.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 318.147 Da
• Monoisotopic Mass: 318.147 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 445.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1