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Showing Compound S-Propyl-L-cysteine (FDB012677)

Record Information
Version1.0
Creation date2010-04-08 22:10:18 UTC
Update date2019-11-26 03:07:22 UTC
Primary IDFDB012677
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameS-Propyl-L-cysteine
DescriptionS-Propyl-L-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-Propyl-L-cysteine has been detected, but not quantified in, several different foods, such as green onion, garden onion (var.), garden onions (Allium cepa), red onion, and welsh onions (Allium fistulosum). This could make S-propyl-L-cysteine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on S-Propyl-L-cysteine.
CAS Number1115-93-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
S-PropylcysteineHMDB
2-Amino-3-(propylsulfanyl)propanoateGenerator
2-Amino-3-(propylsulphanyl)propanoateGenerator
2-Amino-3-(propylsulphanyl)propanoic acidGenerator
S-Propylcysteine, (L-cys)-isomerMeSH
L-cysteine, s-propyl-biospider
S-propyl-l-cysteinebiospider
S-propylcysteinebiospider
Predicted Properties
PropertyValueSource
Water Solubility13 g/LALOGPS
logP-1.4ALOGPS
logP-1.6ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)2.62ChemAxon
pKa (Strongest Basic)9.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity42.2 m³·mol⁻¹ChemAxon
Polarizability17.85 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H13NO2S
IUPAC name2-amino-3-(propylsulfanyl)propanoic acid
InChI IdentifierInChI=1S/C6H13NO2S/c1-2-3-10-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
InChI KeyWAAGBMYUYFBZIW-UHFFFAOYSA-N
Isomeric SMILESCCCSCC(N)C(O)=O
Average Molecular Weight163.238
Monoisotopic Molecular Weight163.066699355
Classification
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
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Thioether
  • Sulfenyl compound
  • Dialkylthioether
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 44.15%; H 8.03%; N 8.58%; O 19.60%; S 19.64%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D -24.9 (H2O)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSS-Propyl-L-cysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006x-9000000000-e39ec4e849d5a92c13c6Spectrum
Predicted GC-MSS-Propyl-L-cysteine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00r5-9600000000-3d81cacecf28ee1bb9cbSpectrum
Predicted GC-MSS-Propyl-L-cysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSS-Propyl-L-cysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-02tm-5900000000-880175a4a4bcb6c6c48f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-9300000000-d6caeaeb4d132799c54c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-df9962adbf588239e20e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03fr-6900000000-9b8367bc94192a4ade272016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9200000000-d2412e10aa3c4d9e1ad62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001c-9000000000-fc547b97a274ae1fe56a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-e7c25eb55afb7cceba912021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-03f7245b990680eea6442021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05di-9000000000-c82f8ca718ba1a536f212021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-8900000000-2d6631ef33b64740fec92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-9100000000-253a091a1117bfe236352021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00fv-9000000000-5e0bd7e3e983fa5cf41d2021-09-22View Spectrum
NMRNot Available
ChemSpider ID111437
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID125198
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34324
CRC / DFC (Dictionary of Food Compounds) IDHJQ86-N:HJQ79-N
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
FoodReference
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