Showing metabocard for S-aminomethyldihydrolipoamide (BMDB0006239)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:20:44 UTC
Update Date2020-04-22 15:17:02 UTC
BMDB IDBMDB0006239
Secondary Accession Numbers
  • BMDB06239
Metabolite Identification
Common NameS-aminomethyldihydrolipoamide
DescriptionS-aminomethyldihydrolipoamide belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine. Thus, S-aminomethyldihydrolipoamide is considered to be a fatty amide. Based on a literature review very few articles have been published on S-aminomethyldihydrolipoamide.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanamideHMDB
Chemical FormulaC9H20N2OS2
Average Molecular Weight236.398
Monoisotopic Molecular Weight236.101704652
IUPAC Name8-[(aminomethyl)sulfanyl]-6-sulfanyloctanamide
Traditional Name8-[(aminomethyl)sulfanyl]-6-sulfanyloctanamide
CAS Registry NumberNot Available
SMILES
NCSCCC(S)CCCCC(N)=O
InChI Identifier
InChI=1S/C9H20N2OS2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H2,11,12)
InChI KeyKALYVIJGKPJBQV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty amides
Direct ParentFatty amides
Alternative Parents
Substituents
  • Fatty amide
  • Carboxamide group
  • Primary carboxylic acid amide
  • Carboxylic acid derivative
  • Alkylthiol
  • Thioether
  • Hemithioaminal
  • Sulfenyl compound
  • Dialkylthioether
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen 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
  • Cell membrane
  • Cytoplasm
  • Mitochondria
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.57ALOGPS
logP0.52ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)10.07ChemAxon
pKa (Strongest Basic)8.32ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.11 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity65.5 m³·mol⁻¹ChemAxon
Polarizability27.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9110000000-92169af0d596e44cc8caView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0abi-0490000000-69eb39f027900d23a9a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fu-1940000000-07abb67a5c0cae0bf470View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fu-9700000000-bf5b537156d1076e35afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0f79-4390000000-9fbdf2f0d5a84feddd9eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-024i-9620000000-ad15652187393ff044beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-1a97e9e04a757b1a487eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-fdc72da706fa06c10360View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0abi-3490000000-888d566e84a5aeb5cc39View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-9000000000-1a3337d7aa2ca199b551View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-46a7fb3231acde17694cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-0940000000-0b0447655923fbe022c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ims-9300000000-a5791f6d2cbccdfd5256View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Mitochondria
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006239
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023853
KNApSAcK IDNot Available
Chemspider ID21238679
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG ID1444052
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24906333
PDB IDNot Available
ChEBI ID50622
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available