Showing metabocard for S-(2-Methylbutanoyl)-dihydrolipoamide (BMDB0006869)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:27:00 UTC
Update Date2020-04-22 15:18:53 UTC
BMDB IDBMDB0006869
Secondary Accession Numbers
  • BMDB06869
Metabolite Identification
Common NameS-(2-Methylbutanoyl)-dihydrolipoamide
DescriptionS-(2-Methylbutanoyl)-dihydrolipoamide belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain. S-(2-Methylbutanoyl)-dihydrolipoamide is a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
8-{[(2R)-2-methylbutanoyl]sulfanyl}-6-sulfanyloctanimidateGenerator
8-{[(2R)-2-methylbutanoyl]sulphanyl}-6-sulphanyloctanimidateGenerator
8-{[(2R)-2-methylbutanoyl]sulphanyl}-6-sulphanyloctanimidic acidGenerator
Chemical FormulaC13H25NO2S2
Average Molecular Weight291.47
Monoisotopic Molecular Weight291.132671397
IUPAC Name8-{[(2R)-2-methylbutanoyl]sulfanyl}-6-sulfanyloctanimidic acid
Traditional Name8-{[(2R)-2-methylbutanoyl]sulfanyl}-6-sulfanyloctanimidic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(CC)C(=O)SCCC([H])(S)CCCCC(O)=N
InChI Identifier
InChI=1S/C13H25NO2S2/c1-3-10(2)13(16)18-9-8-11(17)6-4-5-7-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15)/t10-,11?/m1/s1
InChI KeyUFNCWFSSEGPJNL-NFJWQWPMSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentFatty acyl thioesters
Alternative Parents
Substituents
  • Fatty acyl thioester
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboximidic acid derivative
  • Carboximidic acid
  • Alkylthiol
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.05ALOGPS
logP1.1ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)-0.011ChemAxon
pKa (Strongest Basic)13.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area61.15 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity91.97 m³·mol⁻¹ChemAxon
Polarizability34.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05tf-1690000000-88dacb0707b0cfc8d82dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05br-6960000000-4db02cfdb62b729ad687View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9600000000-08c2309eb479425ffcd4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ab9-4490000000-6dcafbb78ac34fc8be46View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ac3-9780000000-43292421ff5b79365ac3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-b68aa234b0cc62c2cef2View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available