Human Metabolome Database Version 3.5

Showing metabocard for S-Acetyldihydrolipoamide-E (HMDB06878)

Record Information
Version 3.5
Creation Date 2008-08-14 11:04:10 -0600
Update Date 2013-02-08 17:15:28 -0700
HMDB ID HMDB06878
Secondary Accession Numbers None
Metabolite Identification
Common Name S-Acetyldihydrolipoamide-E
Description The acetyl thioester of the reduced lipoyllysine residue in dihydrolipoyllysine-residue acetyltransferase (EC2.3.1.12). S-Acetyldihydrolipoamide-E is a reactant or product of enzyme EC 1.2.4.1. S-Acetyldihydrolipoamide-E is a reactant or product of enzyme EC 2.3.1.12. (PubChem sid=47205563).
Structure Thumb
Download: MOL | SDF | PDB | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. Dihydrolipoyllysine-residue acetyltransferase]S-acetyldihydrolipoyllysine
Chemical Formula C10H19NO2S2
Average Molecular Weight 249.393
Monoisotopic Molecular Weight 249.085720237
IUPAC Name 8-(acetylsulfanyl)-6-sulfanyloctanamide
Traditional IUPAC Name 8-(acetylsulfanyl)-6-sulfanyloctanamide
CAS Registry Number Not Available
SMILES CC(=O)SCCC(S)CCCCC(N)=O
InChI Identifier InChI=1S/C10H19NO2S2/c1-8(12)15-7-6-9(14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)
InChI Key WXCOTNFMLYTGPZ-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Aliphatic Acyclic Compounds
Class Dithiolanes
Sub Class Lipoamides
Other Descriptors
  • Aliphatic Acyclic Compounds
  • N-acyl Amines
  • S-substituted dihydrolipoamide(ChEBI)
Substituents
  • Alkylthiol
  • Carboxamide Group
  • Carboxylic Thioester
  • Primary Carboxylic Acid Amide
  • Thiocarboxylic Acid Ester
  • Thiol (Sulfanyl Compound)
Direct Parent Lipoamides
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 0.035 g/L ALOGPS
LogP 2.49 ALOGPS
LogP 1.24 ChemAxon
LogS -3.85 ALOGPS
pKa (strongest acidic) 10.06 ChemAxon
pKa (strongest basic) -0.58 ChemAxon
Hydrogen Acceptor Count 2 ChemAxon
Hydrogen Donor Count 2 ChemAxon
Polar Surface Area 60.16 A2 ChemAxon
Rotatable Bond Count 9 ChemAxon
Refractivity 67.23 ChemAxon
Polarizability 27.81 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge 0 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations Not Available
Tissue Location Not Available
Pathways
Name SMPDB Link KEGG Link
Pyruvate Metabolism SMP00060 map00620 Link_out
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
DrugBank Metabolite ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB024131
KNApSAcK ID Not Available
Chemspider ID 21865772 Link_out
KEGG Compound ID C16255 Link_out
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB06878 Link_out
Metagene Link HMDB06878 Link_out
METLIN ID Not Available
PubChem Compound 24906332 Link_out
PDB ID Not Available
ChEBI ID 50623 Link_out
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available

Enzymes
Name: Pyruvate dehydrogenase E1 component subunit beta, mitochondrial
Reactions: Not Available
Gene Name: PDHB
Uniprot ID: P11177 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial
Reactions: Not Available
Gene Name: PDHA1
Uniprot ID: P08559 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Pyruvate dehydrogenase E1 component subunit alpha, testis-specific form, mitochondrial
Reactions: Not Available
Gene Name: PDHA2
Uniprot ID: P29803 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex, mitochondrial
Reactions: Not Available
Gene Name: DLAT
Uniprot ID: P10515 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: 2-oxoglutarate dehydrogenase, mitochondrial
Reactions: Not Available
Gene Name: OGDH
Uniprot ID: Q02218 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Dihydrolipoamide S-acetyltransferase
Reactions: Not Available
Gene Name: DLAT
Uniprot ID: Q86YI5 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA