Showing metabocard for Homocysteinesulfinic acid (BMDB0006462)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:22:10 UTC
Update Date2020-04-22 15:17:29 UTC
BMDB IDBMDB0006462
Secondary Accession Numbers
  • BMDB06462
Metabolite Identification
Common NameHomocysteinesulfinic acid
DescriptionHomocysteinesulfinic acid, also known as homocysteinesulphinate, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on Homocysteinesulfinic acid.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
HomocysteinesulfinateGenerator
HomocysteinesulphinateGenerator
Homocysteinesulphinic acidGenerator
Homocysteine sulfinic acidMeSH
Homocysteinesulfinic acid, (D)-isomerMeSH
Homocysteinesulfinic acid, (L)-isomerMeSH
2-amino-4-Sulfino-butanoateHMDB
2-amino-4-Sulfino-butanoic acidHMDB
2-amino-4-Sulfino-butyric acidHMDB
2-amino-4-Sulfinobutyric acidHMDB
2-Amino-4-sulfinobutanoateGenerator, HMDB
2-Amino-4-sulphinobutanoateGenerator, HMDB
2-Amino-4-sulphinobutanoic acidGenerator, HMDB
Homocysteinesulfinic acidMeSH
Chemical FormulaC4H9NO4S
Average Molecular Weight167.184
Monoisotopic Molecular Weight167.025228471
IUPAC Name2-amino-4-sulfinobutanoic acid
Traditional Namehomocysteine sulfinic acid
CAS Registry Number31523-80-5
SMILES
NC(CCS(O)=O)C(O)=O
InChI Identifier
InChI=1S/C4H9NO4S/c5-3(4(6)7)1-2-10(8)9/h3H,1-2,5H2,(H,6,7)(H,8,9)
InChI KeyPDNJLMZEGXHSCU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Thia fatty acid
  • Fatty acyl
  • Fatty acid
  • Sulfinic acid
  • Sulfinic acid derivative
  • Amino acid
  • Alkanesulfinic acid or derivatives
  • Alkanesulfinic acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • 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
logP-2.1ALOGPS
logP-3ChemAxon
logS-0.75ALOGPS
pKa (Strongest Acidic)-0.27ChemAxon
pKa (Strongest Basic)9.54ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.27 m³·mol⁻¹ChemAxon
Polarizability14.93 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006462
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023922
KNApSAcK IDNot Available
Chemspider ID142032
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound161712
PDB IDNot Available
ChEBI ID137439
References
Synthesis Referenceolles-Bergeret, Bernadette. Synthesis and properties of L- and DL-homocysteine sulfinic and L-homocysteic acids. Bulletin de la Societe de Chimie Biologique (1966), 48(11), 1265-78.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available