2-(3'-methylthio)propylmalate (CHEM041885)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:44:12 UTC
Update Date2016-11-09 01:22:33 UTC
Accession NumberCHEM041885
Identification
Common Name2-(3'-methylthio)propylmalate
ClassSmall Molecule
DescriptionDicarboxylate anion of 2-(3-methylthiopropyl)malic acid.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(3-Methylsulfanyl)propylmalateChEBI
2-Hydroxy-2-[3-(methylsulfanyl)propyl]succinateChEBI
2-(3-Methylsulfanyl)propylmalic acidGenerator
2-(3-Methylsulphanyl)propylmalateGenerator
2-(3-Methylsulphanyl)propylmalic acidGenerator
2-Hydroxy-2-[3-(methylsulfanyl)propyl]succinic acidGenerator
2-Hydroxy-2-[3-(methylsulphanyl)propyl]succinateGenerator
2-Hydroxy-2-[3-(methylsulphanyl)propyl]succinic acidGenerator
2-(3-Methylthiopropyl)malic acid(2-)Generator
2-(3'-Methylthio)propylmalic acidGenerator
Chemical FormulaC8H12O5S
Average Molecular Mass220.240 g/mol
Monoisotopic Mass220.042 g/mol
CAS Registry NumberNot Available
IUPAC Name2-hydroxy-2-[3-(methylsulfanyl)propyl]butanedioate
Traditional Name2-(3-methylthiopropyl)malate
SMILESCSCCCC(O)(CC([O-])=O)C([O-])=O
InChI IdentifierInChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/p-2
InChI KeyWLOKFRZXOVZGIN-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassMedium-chain hydroxy acids and derivatives
Direct ParentMedium-chain hydroxy acids and derivatives
Alternative Parents
Substituents
  • Medium-chain hydroxy acid
  • Medium-chain fatty acid
  • Branched fatty acid
  • Hydroxy fatty acid
  • Thia fatty acid
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Tertiary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organosulfur compound
  • Carbonyl group
  • Alcohol
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.24 g/LALOGPS
logP0.05ALOGPS
logP0.49ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.7ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area100.49 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity73 m³·mol⁻¹ChemAxon
Polarizability21 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304050
FooDB IDFDB030309
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID24785708
ChEBI ID58817
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available