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Showing Compound 3-(5'-methylthio)pentylmalate (FDB030397)

Record Information
Version1.0
Creation date2015-05-07 19:10:35 UTC
Update date2019-11-26 03:21:43 UTC
Primary IDFDB030397
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-(5'-methylthio)pentylmalate
Description2-hydroxy-3-[5-(methylsulfanyl)pentyl]butanedioate 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. Based on a literature review very few articles have been published on 2-hydroxy-3-[5-(methylsulfanyl)pentyl]butanedioate.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility1.18 g/LALOGPS
logP1.19ALOGPS
logP1.41ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.7ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area100.49 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity82.14 m³·mol⁻¹ChemAxon
Polarizability25.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H16O5S
IUPAC name2-hydroxy-3-[5-(methylsulfanyl)pentyl]butanedioate
InChI IdentifierInChI=1S/C10H18O5S/c1-16-6-4-2-3-5-7(9(12)13)8(11)10(14)15/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15)/p-2
InChI KeyYBISUHXEJDGADQ-UHFFFAOYSA-L
Isomeric SMILESCSCCCCCC(C(O)C([O-])=O)C([O-])=O
Average Molecular Weight248.29
Monoisotopic Molecular Weight248.072941949
Classification
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
  • Beta-hydroxy acid
  • Branched fatty acid
  • Thia fatty acid
  • Hydroxy fatty acid
  • Fatty acyl
  • Fatty acid
  • Dicarboxylic acid or derivatives
  • Monosaccharide
  • Secondary alcohol
  • Carboxylic acid derivative
  • Dialkylthioether
  • Carboxylic acid
  • Sulfenyl compound
  • Thioether
  • Alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Organosulfur compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
SpectraNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference