Showing metabocard for S-(3-oxo-3-carboxy-n-propyl)cysteine (BMDB0002135)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:51:33 UTC
Update Date2020-04-22 15:09:51 UTC
BMDB IDBMDB0002135
Secondary Accession Numbers
  • BMDB02135
Metabolite Identification
Common NameS-(3-oxo-3-carboxy-n-propyl)cysteine
DescriptionS-(3-oxo-3-carboxy-n-propyl)cysteine belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. S-(3-oxo-3-carboxy-n-propyl)cysteine is a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-[(2-Amino-2-carboxyethyl)sulfanyl]-2-oxobutanoateGenerator, HMDB
4-[(2-Amino-2-carboxyethyl)sulphanyl]-2-oxobutanoateGenerator, HMDB
4-[(2-Amino-2-carboxyethyl)sulphanyl]-2-oxobutanoic acidGenerator, HMDB
Chemical FormulaC7H11NO5S
Average Molecular Weight221.231
Monoisotopic Molecular Weight221.035793157
IUPAC Name4-[(2-amino-2-carboxyethyl)sulfanyl]-2-oxobutanoic acid
Traditional Name4-[(2-amino-2-carboxyethyl)sulfanyl]-2-oxobutanoic acid
CAS Registry NumberNot Available
SMILES
NC(CSCCC(=O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C7H11NO5S/c8-4(6(10)11)3-14-2-1-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)
InChI KeyMXVUEJUCBIAFCN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cysteine and derivatives. Cysteine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentCysteine and derivatives
Alternative Parents
Substituents
  • Cysteine or derivatives
  • Alpha-amino acid
  • Thia fatty acid
  • Short-chain keto acid
  • Alpha-keto acid
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Keto acid
  • Alpha-hydroxy ketone
  • Amino acid
  • Ketone
  • Carboxylic acid
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organosulfur compound
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
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-2.6ALOGPS
logP-2.7ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.76ChemAxon
pKa (Strongest Basic)8.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area117.69 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.05 m³·mol⁻¹ChemAxon
Polarizability20.8 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, Positivesplash10-0006-9300000000-e9794126d1d63b24ab18View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00kb-5950000000-19a34d54353bc31be3acView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0umr-3940000000-17b5586cde8bec0cd205View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fmi-6900000000-ee5a3c3e8f82a1ce514aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fml-9300000000-b2a6afc6f6cf4ea8960eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-2960000000-85bc1eb8473e6e40280aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fe0-6910000000-8cf772937c42a374c4efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9200000000-1708838896dfb34dcf80View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002135
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022861
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21252272
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available