Showing Compound Card for Metalaxyl (CDB006243)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-07-28 20:22:24 UTC
Updated at2020-12-07 19:12:21 UTC
CannabisDB IDCDB006243
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameMetalaxyl
Description(±)-Metalaxyl, also known as R-metalaxyl or acylon, belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review very few articles have been published on (±)-Metalaxyl.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Ridomil, (L-ala)-isomerHMDB
Methyl-DL-N-(2,6-dimethylphenyl)-N-(methoxyacetyl)-alaninateHMDB
AcylonHMDB
R-MetalaxylHMDB
RidomilHMDB
rac-MetalaxylHMDB
Methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninic acidHMDB
MetalaxylHMDB
Chemical FormulaC15H21NO4
Average Molecular Weight279.3315
Monoisotopic Molecular Weight279.147058165
IUPAC Namemethyl 2-[N-(2,6-dimethylphenyl)-2-methoxyacetamido]propanoate
Traditional Name(+-)-metalaxyl
CAS Registry NumberNot Available
SMILES
COCC(=O)N(C(C)C(=O)OC)C1=C(C)C=CC=C1C
InChI Identifier
InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
InChI KeyZQEIXNIJLIKNTD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid esters
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • Alanine or derivatives
  • Anilide
  • M-xylene
  • Xylene
  • Monocyclic benzene moiety
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Methyl ester
  • Carboxylic acid ester
  • Carboxamide group
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Environmental role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.47ALOGPS
logP2.12ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)15.8ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area55.84 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity75.92 m³·mol⁻¹ChemAxon
Polarizability29.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0002-9820000000-d8cdd771b6de936d18912014-09-20View Spectrum
Predicted GC-MSMetalaxyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0592-3930000000-d56e2942ba3f6e452344Spectrum
Predicted GC-MSMetalaxyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0002-0090000000-aad829151558e72524f62017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-001i-0090000000-2591a5eaf859e460f8662017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-006x-0970000000-d0bbdb2f36069fe95a292017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-01ox-0910000000-33ece08e09c98f6602422017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-03di-0900000000-3e0d4d4098a62b892e272017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-03ea-0900000000-e062baf0dcfc758aedc22017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-001i-0900000000-e113e4cc9de04128ed782017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-001i-0090000000-4534a8177ab4532a8e382017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-006x-0970000000-c891e8d01ae69479d14c2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-01ox-0910000000-0830c1f0a544a6ba9de52017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-03di-0900000000-de907346a6e657727d0b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-03ea-0900000000-f0e6fbc8971da01db24a2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-001i-0900000000-eaafbbda1ffa7d96c6212017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0002-0090000000-82f49b397d4027b60e852017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-022d-0970000000-9799c863c08322bc95a32017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-01qa-0900000000-22fa4e788c2d25ab89f72021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-03di-0900000000-cae67fcffc1d51ba2b582021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-01qa-0900000000-700f91fa7518b38b94372021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0002-0090000000-3efd480f1c939fce059f2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-6264726ac6e0d497a8602016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ej-4390000000-919b2c2707afbecd452e2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-1900000000-e040c95fea0f0da19cbe2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004j-0090000000-9fa282d3b264d46721d92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-2290000000-ace0e4668aacb7f193242016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fu-7920000000-fb750174ac7f551477c12016-08-03View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100.40 MHz, CDCl3, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0031802
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008475
KNApSAcK IDNot Available
Chemspider ID38839
KEGG Compound IDC10947
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound42586
PDB IDNot Available
ChEBI ID82790
References
General References
  1. Moulins JR, Blais M, Montsion K, Tully J, Mohan W, Gagnon M, McRitchie T, Kwong K, Snider N, Blais DR: Multiresidue Method of Analysis of Pesticides in Medical Cannabis. J AOAC Int. 2018 Nov 1;101(6):1948-1960. doi: 10.5740/jaoacint.17-0495. Epub 2018 May 29. [PubMed:29843862 ]