Showing metabocard for 3-Mercaptolactate-cysteine disulfide (BMDB0006512)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:22:46 UTC
Update Date2020-04-22 15:17:40 UTC
BMDB IDBMDB0006512
Secondary Accession Numbers
  • BMDB06512
Metabolite Identification
Common Name3-Mercaptolactate-cysteine disulfide
Description3-Mercaptolactate-cysteine disulfide, also known as S-(2-hydroxy-2-carboxyethylthio)cysteine, belongs to the class of organic compounds known as l-cysteine-s-conjugates. L-cysteine-S-conjugates are compounds containing L-cysteine where the thio-group is conjugated. Based on a literature review a small amount of articles have been published on 3-Mercaptolactate-cysteine disulfide.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
3-Mercaptolactate-cysteine disulphideGenerator
3-Mercaptolactic acid-cysteine disulfideGenerator
3-Mercaptolactic acid-cysteine disulphideGenerator
S-(2-Hydroxy-2-carboxyethylthio)cysteineMeSH
beta-Mercaptolactate cysteine disulfideMeSH
3-((2-Carboxy-2-hydroxyethyl)dithio)-L-alanineHMDB
HcetcHMDB
3-{[(2R)-2-amino-2-carboxyethyl]disulfanyl}-2-hydroxypropanoateGenerator, HMDB
3-{[(2R)-2-amino-2-carboxyethyl]disulphanyl}-2-hydroxypropanoateGenerator, HMDB
3-{[(2R)-2-amino-2-carboxyethyl]disulphanyl}-2-hydroxypropanoic acidGenerator, HMDB
3-Mercaptolactate-cysteine disulfideMeSH
Chemical FormulaC6H11NO5S2
Average Molecular Weight241.285
Monoisotopic Molecular Weight241.007863847
IUPAC Name3-{[(2R)-2-amino-2-carboxyethyl]disulfanyl}-2-hydroxypropanoic acid
Traditional Namehcetc
CAS Registry Number18841-42-4
SMILES
N[C@@H](CSSCC(O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C6H11NO5S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,4?/m0/s1
InChI KeyMAFDYIDMXCXBRB-WUCPZUCCSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as l-cysteine-s-conjugates. L-cysteine-S-conjugates are compounds containing L-cysteine where the thio-group is conjugated.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-cysteine-S-conjugates
Alternative Parents
Substituents
  • L-cysteine-s-conjugate
  • Alpha-amino acid
  • L-alpha-amino acid
  • Alpha-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Hydroxy acid
  • Monosaccharide
  • Amino acid
  • Dialkyldisulfide
  • Organic disulfide
  • Secondary alcohol
  • Carboxylic acid
  • Sulfenyl compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Alcohol
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organosulfur compound
  • Primary amine
  • 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-3.1ALOGPS
logP-3.6ChemAxon
logS-0.93ALOGPS
pKa (Strongest Acidic)1.68ChemAxon
pKa (Strongest Basic)9.04ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area120.85 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity53.21 m³·mol⁻¹ChemAxon
Polarizability22.11 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, Positivesplash10-0096-9300000000-68e01abf228e831fed45View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0006-9533100000-d4f0ecb6cd097f65b9ddView 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, Positivesplash10-006w-1960000000-f56bf92526e8f726becfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ds-3910000000-c2b2312a5af041580ab5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-7900000000-a49dadf9d375535e0dceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udl-4950000000-6b12c4c4f730b800e73bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-6900000000-ec3b44873b06061157f0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dr-9200000000-c80fb1c7de58ac714124View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0g4i-2900000000-368301025d75cd74dd85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0230-9500000000-6b2727915ff92bbf8cf0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-047m-9100000000-3c559c5d78dfba6464a8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-0890000000-8babd75cca365d589ef6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-6900000000-6b7f3b667ac4477205d0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-e35fd1cdef28827b87aaView in MoNA
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006512
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023951
KNApSAcK IDNot Available
Chemspider ID167948
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG ID2742951
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound193536
PDB IDNot Available
ChEBI ID140723
References
Synthesis ReferenceKobayashi, Kanji; Ikegami, Takuma; Ubuka, Toshihiko. New metabolites of cystine. II. Chemical and biochemical properties of S-(2-oxo-2-carboxyethylthio)cysteine. Physiological Chemistry and Physics (1973), 5(2), 167-71.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available