Record Information
Version1.0
Creation date2010-04-08 22:15:32 UTC
Update date2019-11-26 03:20:02 UTC
Primary IDFDB021196
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameRaphanusamic acid
DescriptionRaphanusamic acid, also known as raphanusamate, belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Raphanusamic acid has been detected, but not quantified in, brassicas. This could make raphanusamic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Raphanusamic acid.
CAS Number98169-56-3
Structure
Thumb
Synonyms
SynonymSource
RaphanusamateGenerator
(4R)-(-)-2-thioxo-4-Thiazolidinecarboxylic acidHMDB
(R)-(-)-2-thioxo-4-Thiazolidinecarboxylic acidHMDB
2-Sulfanyl-4,5-dihydro-1,3-thiazole-4-carboxylateGenerator
2-Sulphanyl-4,5-dihydro-1,3-thiazole-4-carboxylateGenerator
2-Sulphanyl-4,5-dihydro-1,3-thiazole-4-carboxylic acidGenerator
(4R)-(-)-2-Thioxo-4-thiazolidinecarboxylic acidbiospider
(R)-(-)-2-Thioxo-4-thiazolidinecarboxylic acidbiospider
Raphanusamic aciddb_source
Predicted Properties
PropertyValueSource
Water Solubility1.25 g/LALOGPS
logP-0.23ALOGPS
logP0.72ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)3.85ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.34 m³·mol⁻¹ChemAxon
Polarizability14.53 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H5NO2S2
IUPAC name2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid
InChI IdentifierInChI=1S/C4H5NO2S2/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)
InChI KeySQUOCHQOQMZGQP-UHFFFAOYSA-N
Isomeric SMILESOC(=O)C1CSC(=S)N1
Average Molecular Weight163.218
Monoisotopic Molecular Weight162.976169789
Classification
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Thiazolidinethione
  • Cyclic dithiocarbamic acid ester
  • Thiazolidine
  • Dithiocarbamic acid ester
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Azacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 29.43%; H 3.09%; N 8.58%; O 19.60%; S 39.29%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]29D -86 (c, 2.5 in 0.5M HCl)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSRaphanusamic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-6900000000-8fca1e7c9fe934fb781cSpectrum
Predicted GC-MSRaphanusamic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-8910000000-da94e7c4071ab3f72bdeSpectrum
Predicted GC-MSRaphanusamic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSRaphanusamic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-1900000000-299dc6ceac35c3392834Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02vj-1900000000-ac1b58d4228b8ba40ca3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fu-9000000000-b16d155561352d59e495Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-0f862f0871e44247ef05Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-9800000000-9bf9ade05e26c2d7bfd1Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-97dae24deaaae1e8ffbeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9600000000-5c227d97f8b4f80bca53Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-286b63d3516de7d14a12Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-5321eec86325f32e6b78Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03xr-0900000000-1415617271138eb9dc75Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-1900000000-681eee89fa3a2456d174Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-e893506aede7f851f4ecSpectrum
NMRNot Available
ChemSpider ID2299167
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID3034757
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41280
CRC / DFC (Dictionary of Food Compounds) IDNMX32-M:NMX33-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