Showing metabocard for S-Glutaryldihydrolipoamide (BMDB0006832)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:26:31 UTC
Update Date2020-04-22 15:18:45 UTC
BMDB IDBMDB0006832
Secondary Accession Numbers
  • BMDB06832
Metabolite Identification
Common NameS-Glutaryldihydrolipoamide
DescriptionS-Glutaryldihydrolipoamide belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain. S-Glutaryldihydrolipoamide is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
S-Glutaryldihydrolipoamide-eChEBI
S-GlutaryldihydrolipoamideChEBI
Chemical FormulaC13H23NO4S2
Average Molecular Weight321.456
Monoisotopic Molecular Weight321.106849609
IUPAC Name5-[(7-carbamoyl-3-sulfanylheptyl)sulfanyl]-5-oxopentanoic acid
Traditional NameS(8)-glutaryldihydrolipoamide
CAS Registry NumberNot Available
SMILES
NC(=O)CCCCC(S)CCSC(=O)CCCC(O)=O
InChI Identifier
InChI=1S/C13H23NO4S2/c14-11(15)5-2-1-4-10(19)8-9-20-13(18)7-3-6-12(16)17/h10,19H,1-9H2,(H2,14,15)(H,16,17)
InChI KeyPWTIHZUSTBSVGF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentThia fatty acids
Alternative Parents
Substituents
  • Thia fatty acid
  • Fatty acyl thioester
  • Fatty amide
  • Carboxamide group
  • Primary carboxylic acid amide
  • Thiocarboxylic acid ester
  • Carbothioic s-ester
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Alkylthiol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Carbonyl group
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.36ALOGPS
logP1.51ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4.14ChemAxon
pKa (Strongest Basic)-0.58ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area97.46 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity82.72 m³·mol⁻¹ChemAxon
Polarizability35.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006832
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB024108
KNApSAcK IDNot Available
Chemspider ID10128178
KEGG Compound IDC06157
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11953879
PDB IDNot Available
ChEBI ID28391
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available