Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:33 UTC
Update Date2021-09-14 15:47:32 UTC
HMDB IDHMDB0031802
Secondary Accession Numbers
  • HMDB31802
Metabolite Identification
Common Name(±)-Metalaxyl
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
Data?1563862173
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
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point71 - 72 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.34 g/LALOGPS
logP10(1.47) g/LALOGPS
logP10(2.12) g/LChemAxon
logS10(-2.3) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+165.56531661259
DarkChem[M-H]-163.28231661259

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .