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Showing Compound N-Acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine (FDB022896)

Record Information
Version1.0
Creation date2011-09-21 00:21:17 UTC
Update date2015-07-21 06:57:25 UTC
Primary IDFDB022896
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number622368-00-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted 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
Chemical FormulaC9H13NO6S
IUPAC name4-{[(2R)-2-carboxy-2-acetamidoethyl]sulfanyl}-2-oxobutanoic acid
InChI IdentifierInChI=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
Isomeric SMILESCC(=O)N[C@@H](CSCCC(=O)C(O)=O)C(O)=O
Average Molecular Weight263.268
Monoisotopic Molecular Weight263.046357843
Classification
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
Disposition

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN-Acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9320000000-21335ec3997d84a833ffSpectrum
Predicted GC-MSN-Acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00r5-9744000000-9c809a5689e68bd0dceaSpectrum
Predicted GC-MSN-Acetyl-S-(3-oxo-3-carboxy-n-propyl)cysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0il1-1590000000-6940905073c10894c7d02017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03l1-4920000000-e0e63094e181793e90b12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0089-9500000000-5ccba883f4b5ca55b9aa2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1690000000-42488e6d5ae9973a6d712017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03el-4920000000-a3213f11944fbb1405982017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-9500000000-c1314663a0d84af4d1492017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0400-0900000000-041fd2bf9951a16532472021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fur-2900000000-f1f95f7c7927959ed8b12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-895719d37ece37a5b7962021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0790000000-44ca69fa43c4178bf8362021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-9700000000-9ede141cb38dc7cb2f0a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9200000000-f838fe566f276209ec402021-09-24View Spectrum
NMRNot Available
ChemSpider ID13628313
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID20849151
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02194
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference