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Human Metabolome Database Version 3.5

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Showing metabocard for L-Homocysteine sulfonic acid (HMDB02238)

Record Information
Version 3.5
Creation Date 2006-05-22 08:17:43 -0600
Update Date 2013-05-29 13:35:05 -0600
HMDB ID HMDB02238
Secondary Accession Numbers None
Metabolite Identification
Common Name L-Homocysteine sulfonic acid
Description L-Homocysteine sulfonic acid is an oxydative metabolite of the amino acid homocystine that was found in the urine and blood of 2 mentally retarded children. (PMID: 5119311 Link_out).
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. (S)-3-amino-3-carboxy-1-propanesulfonate L-Homocysteine (ester)
  2. L-Homocysteine sulfonate
Chemical Formula C3H9NO3S2
Average Molecular Weight 171.238
Monoisotopic Molecular Weight 171.002384539
IUPAC Name (1R)-1-amino-3-sulfanylpropane-1-sulfonic acid
Traditional IUPAC Name (1R)-1-amino-3-sulfanylpropane-1-sulfonic acid
CAS Registry Number 59729-28-1
SMILES N[C@@H](CCS)S(O)(=O)=O
InChI Identifier InChI=1S/C3H9NO3S2/c4-3(1-2-8)9(5,6)7/h3,8H,1-2,4H2,(H,5,6,7)/t3-/m1/s1
InChI Key MHHDKRFQNZZMOE-GSVOUGTGSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Organic Acids and Derivatives
Class Sulfonic Acids and Derivatives
Sub Class N/A
Other Descriptors
  • Organic Compounds
  • Sulfonic Acids
  • Sulfonyls
Substituents
  • Alkylthiol
  • Thiol (Sulfanyl Compound)
Direct Parent Sulfonic Acids and Derivatives
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction
  • Protein synthesis, amino acid biosynthesis
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 10.8 g/L ALOGPS
LogP -1.73 ALOGPS
LogP -1.4 ChemAxon
LogS -1.20 ALOGPS
pKa (strongest acidic) -3.2 ChemAxon
pKa (strongest basic) 7.66 ChemAxon
Hydrogen Acceptor Count 4 ChemAxon
Hydrogen Donor Count 3 ChemAxon
Polar Surface Area 80.39 A2 ChemAxon
Rotatable Bond Count 3 ChemAxon
Refractivity 36.46 ChemAxon
Polarizability 15.63 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 Not Available
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 FDB022924
KNApSAcK ID Not Available
Chemspider ID 13628321 Link_out
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB02238 Link_out
Metagene Link HMDB02238 Link_out
METLIN ID 6566 Link_out
PubChem Compound 21252279 Link_out
PDB ID Not Available
ChEBI ID Not Available
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References
  1. Lemonnier A, Pousset JL, Charpentier C, Moatti N: [Isolation and identification of a new urinary oxydative metabolite of homocystine]. Clin Chim Acta. 1971 Jul;33(2):359-64. Pubmed: 5119311 Link_out