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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 14:17:40 UTC
Update Date2021-09-14 15:45:46 UTC
HMDB IDHMDB0002194
Secondary Accession Numbers
  • HMDB02194
Metabolite Identification
Common NameN-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine
DescriptionN-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make N-acetyl-S-(3-oxo-3-carboxy-N-propyl)cysteine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine.
Structure
Data?1582752235
Synonyms
ValueSource
(R)-4-(2-acetamido-2-carboxyethylthio)-2-OxobutanoateHMDB
(R)-4-(2-acetamido-2-carboxyethylthio)-2-Oxobutanoic acidHMDB
NAc-OCPCHMDB, MeSH
4-{[(2R)-2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl]sulfanyl}-2-oxobutanoateGenerator, HMDB
4-{[(2R)-2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl]sulphanyl}-2-oxobutanoateGenerator, HMDB
4-{[(2R)-2-carboxy-2-[(1-hydroxyethylidene)amino]ethyl]sulphanyl}-2-oxobutanoic acidGenerator, HMDB
N-Acetyl-S-(3-oxo-3-carboxy-N-propyl)cysteineMeSH
Chemical FormulaC9H13NO6S
Average Molecular Weight263.268
Monoisotopic Molecular Weight263.046357843
IUPAC Name4-{[(2R)-2-carboxy-2-acetamidoethyl]sulfanyl}-2-oxobutanoic acid
Traditional Name4-{[(2R)-2-carboxy-2-acetamidoethyl]sulfanyl}-2-oxobutanoic acid
CAS Registry Number622368-00-7
SMILES
CC(=O)N[C@@H](CSCCC(=O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C9H13NO6S/c1-5(11)10-6(8(13)14)4-17-3-2-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/t6-/m0/s1
InChI KeyAHFWWWFNCBRMIV-LURJTMIESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-L-alpha-amino acids
Alternative Parents
Substituents
  • N-acyl-l-alpha-amino acid
  • Cysteine or derivatives
  • Short-chain keto acid
  • Thia fatty acid
  • Alpha-keto acid
  • Dicarboxylic acid or derivatives
  • Keto acid
  • Fatty acyl
  • Acetamide
  • Alpha-hydroxy ketone
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Ketone
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Carboxylic acid
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.22 g/LALOGPS
logP-0.23ALOGPS
logP-0.42ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)2.73ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area120.77 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity58.5 m³·mol⁻¹ChemAxon
Polarizability24.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+161.52531661259
DarkChem[M-H]-155.50631661259
DeepCCS[M+H]+153.16830932474
DeepCCS[M-H]-150.8130932474
DeepCCS[M-2H]-183.86430932474
DeepCCS[M+Na]+159.26130932474
AllCCS[M+H]+155.132859911
AllCCS[M+H-H2O]+152.032859911
AllCCS[M+NH4]+157.932859911
AllCCS[M+Na]+158.732859911
AllCCS[M-H]-154.932859911
AllCCS[M+Na-2H]-155.632859911
AllCCS[M+HCOO]-156.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteineCC(=O)N[C@@H](CSCCC(=O)C(O)=O)C(O)=O3633.6Standard polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteineCC(=O)N[C@@H](CSCCC(=O)C(O)=O)C(O)=O1872.4Standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteineCC(=O)N[C@@H](CSCCC(=O)C(O)=O)C(O)=O2326.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,1TMS,isomer #1CC(=O)N[C@@H](CSCCC(=O)C(=O)O[Si](C)(C)C)C(=O)O2177.6Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,1TMS,isomer #2CC(=O)N[C@@H](CSCCC(=O)C(=O)O)C(=O)O[Si](C)(C)C2231.7Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,1TMS,isomer #3CC(=O)N[C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O)C(=O)O2330.7Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,1TMS,isomer #4CC(=O)N([C@@H](CSCCC(=O)C(=O)O)C(=O)O)[Si](C)(C)C2226.5Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,2TMS,isomer #1CC(=O)N[C@@H](CSCCC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2241.4Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,2TMS,isomer #2CC(=O)N[C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2312.0Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,2TMS,isomer #3CC(=O)N([C@@H](CSCCC(=O)C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2197.8Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,2TMS,isomer #4CC(=O)N[C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2369.6Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,2TMS,isomer #5CC(=O)N([C@@H](CSCCC(=O)C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2266.3Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,2TMS,isomer #6CC(=O)N([C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O)C(=O)O)[Si](C)(C)C2358.0Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #1CC(=O)N[C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2293.8Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #1CC(=O)N[C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2244.6Standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #1CC(=O)N[C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2889.4Standard polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #2CC(=O)N([C@@H](CSCCC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2246.0Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #2CC(=O)N([C@@H](CSCCC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2241.9Standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #2CC(=O)N([C@@H](CSCCC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2609.1Standard polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #3CC(=O)N([C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2310.1Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #3CC(=O)N([C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2329.8Standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #3CC(=O)N([C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C2899.0Standard polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #4CC(=O)N([C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2331.9Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #4CC(=O)N([C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2373.2Standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,3TMS,isomer #4CC(=O)N([C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C2905.9Standard polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,4TMS,isomer #1CC(=O)N([C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2291.9Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,4TMS,isomer #1CC(=O)N([C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2332.4Standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,4TMS,isomer #1CC(=O)N([C@@H](CSCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2526.4Standard polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,1TBDMS,isomer #1CC(=O)N[C@@H](CSCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2451.5Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,1TBDMS,isomer #2CC(=O)N[C@@H](CSCCC(=O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2501.6Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,1TBDMS,isomer #3CC(=O)N[C@@H](CSCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O2575.1Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,1TBDMS,isomer #4CC(=O)N([C@@H](CSCCC(=O)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2468.5Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,2TBDMS,isomer #1CC(=O)N[C@@H](CSCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2706.7Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,2TBDMS,isomer #2CC(=O)N[C@@H](CSCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2792.7Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,2TBDMS,isomer #3CC(=O)N([C@@H](CSCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2702.8Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,2TBDMS,isomer #4CC(=O)N[C@@H](CSCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2835.0Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,2TBDMS,isomer #5CC(=O)N([C@@H](CSCCC(=O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2729.3Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,2TBDMS,isomer #6CC(=O)N([C@@H](CSCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2817.6Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #1CC(=O)N[C@@H](CSCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2991.1Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #1CC(=O)N[C@@H](CSCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2773.9Standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #1CC(=O)N[C@@H](CSCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3093.8Standard polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #2CC(=O)N([C@@H](CSCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2942.0Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #2CC(=O)N([C@@H](CSCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2850.2Standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #2CC(=O)N([C@@H](CSCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2974.1Standard polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #3CC(=O)N([C@@H](CSCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3012.0Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #3CC(=O)N([C@@H](CSCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2837.7Standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #3CC(=O)N([C@@H](CSCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3111.8Standard polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #4CC(=O)N([C@@H](CSCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3044.7Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #4CC(=O)N([C@@H](CSCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2895.1Standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,3TBDMS,isomer #4CC(=O)N([C@@H](CSCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3124.9Standard polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,4TBDMS,isomer #1CC(=O)N([C@@H](CSCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3196.2Semi standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,4TBDMS,isomer #1CC(=O)N([C@@H](CSCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2987.2Standard non polar33892256
N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine,4TBDMS,isomer #1CC(=O)N([C@@H](CSCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2943.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9320000000-21335ec3997d84a833ff2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine GC-MS (2 TMS) - 70eV, Positivesplash10-00r5-9744000000-9c809a5689e68bd0dcea2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine 10V, Positive-QTOFsplash10-0il1-1590000000-6940905073c10894c7d02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine 20V, Positive-QTOFsplash10-03l1-4920000000-e0e63094e181793e90b12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine 40V, Positive-QTOFsplash10-0089-9500000000-5ccba883f4b5ca55b9aa2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine 10V, Negative-QTOFsplash10-03di-1690000000-42488e6d5ae9973a6d712017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine 20V, Negative-QTOFsplash10-03el-4920000000-a3213f11944fbb1405982017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine 40V, Negative-QTOFsplash10-0a4r-9500000000-c1314663a0d84af4d1492017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine 10V, Negative-QTOFsplash10-0400-0900000000-041fd2bf9951a16532472021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine 20V, Negative-QTOFsplash10-0fur-2900000000-f1f95f7c7927959ed8b12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine 40V, Negative-QTOFsplash10-001i-9000000000-895719d37ece37a5b7962021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine 10V, Positive-QTOFsplash10-03di-0790000000-44ca69fa43c4178bf8362021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine 20V, Positive-QTOFsplash10-0a59-9700000000-9ede141cb38dc7cb2f0a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine 40V, Positive-QTOFsplash10-0a4i-9200000000-f838fe566f276209ec402021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022896
KNApSAcK IDNot Available
Chemspider ID13628313
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6537
PubChem Compound20849151
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferencePankau, Wolf Matthias; Moenninghoff, Sven; von Kiedrowski, Guenter. Thermostable and monoconjugable gold clusters with a dodecadentate thioether ligand gripper. Angewandte Chemie, International Edition (2006), 45(12), 1889-1891.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Watanabe H, Fujita Y, Sugahara K, Kodama H, Ohmori S: Identification of NAc-HCPC and NAc-beta-CEC, and qualitative analyses of sulphur amino acids in the urine of a patient with cystathioninuria using liquid chromatography/atmospheric pressure ionization mass spectrometry. Biol Mass Spectrom. 1991 Oct;20(10):602-8. [PubMed:1793738 ]
  2. Zhang J, Masuoka N, Ubuka T, Sugahara K, Kodama H: Identification of N-acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine in the urine of a patient with cystathioninuria using LC/APCI-MS. J Inherit Metab Dis. 1995;18(6):675-81. [PubMed:8750604 ]