Record Information
Version1.0
Creation date2020-04-20 17:32:07 UTC
Update date2020-04-21 18:02:28 UTC
Primary IDFDB112182
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSe-Methylselenocysteine
DescriptionSe-Methylselenocysteine, also known as selenohomocysteine or selenium methyl cysteine, belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Se-Methylselenocysteine is a very strong basic compound (based on its pKa). Se-Methylselenocysteine exists in all living species, ranging from bacteria to humans.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
L-MethylselenocysteineChEBI
Methyl-L-selenocysteineChEBI
MethylselenocysteineChEBI
Se-methyl-seleno-L-cysteineChEBI
Se-methyl-selenocysteineChEBI
Selenium methyl cysteineChEBI
Selenium-methylselenocystineChEBI
SelenohomocysteineChEBI
SelenomethylselenocysteineChEBI
3-(Methylseleno)-L-alanineHMDB
Se-methyl-L-selenocysteineHMDB
L-Methyl-selenocysteineHMDB
Methyl selenocysteineHMDB
Selenomethylselenocysteine, (D,L)-isomerHMDB
Selenomethylselenocysteine, (L)-isomer, 75Se-labeledHMDB
SeMCysHMDB
Selenomethylselenocysteine, (L)-isomerHMDB
Methylseleno-L-cysteineHMDB
Selenomethyl selenocysteineHMDB
Se-MethylselenocysteineHMDB
Predicted Properties
PropertyValueSource
Water Solubility156 g/LALOGPS
logP-2.8ALOGPS
logP-3.5ChemAxon
logS-0.07ALOGPS
pKa (Strongest Acidic)1.46ChemAxon
pKa (Strongest Basic)8.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.2 m³·mol⁻¹ChemAxon
Polarizability12.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H9NO2Se
IUPAC name(2R)-2-amino-3-(methylselanyl)propanoic acid
InChI IdentifierInChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
InChI KeyXDSSPSLGNGIIHP-VKHMYHEASA-N
Isomeric SMILESC[Se]C[C@H](N)C(O)=O
Average Molecular Weight182.08
Monoisotopic Molecular Weight182.979850365
Classification
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are 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 ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Selenoether
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Organoselenium compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSSe-Methylselenocysteine, 1 TMS, GC-MS Spectrumsplash10-000i-2900000000-584579d62a5c494d1ad4Spectrum
GC-MSSe-Methylselenocysteine, 2 TMS, GC-MS Spectrumsplash10-0i00-1960000000-c1d9d3d6c03ef447c682Spectrum
GC-MSSe-Methylselenocysteine, non-derivatized, GC-MS Spectrumsplash10-000i-2900000000-584579d62a5c494d1ad4Spectrum
GC-MSSe-Methylselenocysteine, non-derivatized, GC-MS Spectrumsplash10-0i00-1960000000-c1d9d3d6c03ef447c682Spectrum
Predicted GC-MSSe-Methylselenocysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9400000000-b52de18849d5860694deSpectrum
Predicted GC-MSSe-Methylselenocysteine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-9110000000-370afb49a49bc4836d3eSpectrum
Predicted GC-MSSe-Methylselenocysteine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001r-0900000000-87ae6338ccd9513f5db0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001r-1900000000-204e0c71178a372a67d0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-9800000000-f08ef5fe840b11c1330bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00lu-5900000000-267cb39ae0470e212ce2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0079-9400000000-7ae0b50471ba90d5656cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-7580c3589d69535a4bb7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-f9689d19a8a4fb34dc2cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-f9689d19a8a4fb34dc2cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-f9689d19a8a4fb34dc2cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-0900000000-d519041b7fbf3920f7eeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00y0-0900000000-88e1671d699eb2ba3233Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dl-5900000000-c1dd9e6e9d3616306ddcSpectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
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
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