Record Information
Version1.0
Created at2020-04-17 18:55:28 UTC
Updated at2020-11-18 16:39:07 UTC
CannabisDB IDCDB004967
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameSelenomethionine
DescriptionSelenomethionine, also known as sethotope, 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. Selenomethionine is a very strong basic compound (based on its pKa). selenomethionine can be converted into se-adenosylselenomethionine and phosphoric acid through its interaction with the enzyme S-adenosylmethionine synthase. In humans, selenomethionine is involved in selenoamino acid metabolism. The L-enantiomer of selenomethionine. Selenomethionine is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
Synonyms
ValueSource
Selenomethionine, (+,-)-isomerHMDB
Selenomethionine se 75HMDB
RadioselenomethionineHMDB
Selenomethionine, (S)-isomerHMDB
SethotopeHMDB
Se 75, selenomethionineHMDB
Selenomethionine hydrochloride, (S)-isomerHMDB
(2S)-2-Amino-4-(methylseleno)butanoic acidHMDB
(2S)-2-Azaniumyl-4-methylselanylbutanoateHMDB
L-SelenomethionineHMDB
Seleno-L-methionineHMDB
2-Amino-4-(methylseleno)butanoic acidHMDB
2-Amino-4-(methylseleno)butyric acidHMDB
2-Amino-4-(methylselenyl)butyric acidHMDB
Selenium methionineHMDB
SelenomethionineMeSH
Chemical FormulaC5H11NO2Se
Average Molecular Weight196.11
Monoisotopic Molecular Weight196.9955
IUPAC Name(2S)-2-amino-4-(methylselanyl)butanoic acid
Traditional NameL-selenomethionine
CAS Registry Number3211-76-5
SMILES
C[Se]CC[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
InChI KeyRJFAYQIBOAGBLC-BYPYZUCNSA-N
Chemical Taxonomy
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
  • Fatty 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
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point275 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.5ALOGPS
logP-3.3ChemAxon
logS-0.25ALOGPS
pKa (Strongest Acidic)1.56ChemAxon
pKa (Strongest Basic)9.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity42.91 m³·mol⁻¹ChemAxon
Polarizability14.64 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSSelenomethionine, 1 TMS, GC-MS Spectrumsplash10-0pc0-2910000000-c7140386a1899064bb79Spectrum
GC-MSSelenomethionine, 2 TMS, GC-MS Spectrumsplash10-00b9-0950000000-05c9f3aa6ccd78087856Spectrum
Predicted GC-MSSelenomethionine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0f89-0900000000-4949659ad5c41236a0702020-03-10View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0a4i-9500000000-dbac3b4e6e034ebd38552020-03-10View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0a4i-9200000000-d58c983bc06091b8dd742020-03-10View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-0kai-2900000000-86628c3188ed75c0a1e62020-03-10View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-0006-9000000000-177c9b324903fd3e8d242021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0kai-2900000000-c78bec4d8caa8d16c0512021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9700000000-20cf34caac47550586a12021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9500000000-76fe5651b983cac7009a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0kai-2900000000-4a553db248ff377f5b2d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9600000000-8cd75528c9e54bd6d31a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-94daf4b2f125f3a08fc72021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0kai-2900000000-821aeeb1835bf094beb82021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f6t-1900000000-4c7499267ca09c35d1fc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udj-1900000000-c8febb206f8338bc01032016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-8900000000-ed5cee25f7460f6dee632016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-7900000000-d4ba86036408b67076522016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6w-5900000000-98925ed00d83d0cb75d22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006x-9200000000-a9e17e100c4c545040732016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uea-0900000000-f1f33c2d1c43e09835ec2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-5900000000-c0032d5daf3b2b7fe72a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-5900000000-92d483635221139105e72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-f9689d19a8a4fb34dc2c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-f9689d19a8a4fb34dc2c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-f9689d19a8a4fb34dc2c2021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, D2O, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, D2O, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Spectrum
Pathways
Pathways
Protein Targets
Enzymes
Protein NameGene NameLocusUniprot IDDetails
Methionine synthaseMTR1q43Q99707 details
S-adenosylmethionine synthase isoform type-2MAT2A2p11.2P31153 details
S-adenosylmethionine synthase isoform type-1MAT1A10q22Q00266 details
Cystathionine gamma-lyaseCTH1p31.1P32929 details
Methionine--tRNA ligase, cytoplasmicMARS12q13P56192 details
Methionine adenosyltransferase 2 subunit betaMAT2BQ9NZL9 details
Methionine--tRNA ligase, mitochondrialMARS22q33.1Q96GW9 details
TransportersNot Available
Metal Bindings
Protein NameGene NameLocusUniprot IDDetails
Methionine synthaseMTR1q43Q99707 details
S-adenosylmethionine synthase isoform type-2MAT2A2p11.2P31153 details
S-adenosylmethionine synthase isoform type-1MAT1A10q22Q00266 details
ReceptorsNot Available
Transcriptional Factors
Protein NameGene NameLocusUniprot IDDetails
Cystathionine gamma-lyaseCTH1p31.1P32929 details
Concentrations Data
Not Available
HMDB IDHMDB0003966
DrugBank IDDB11142
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012156
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC05335
BioCyc IDSELENOMETHIONINE
BiGG IDNot Available
Wikipedia LinkSelenomethionine
METLIN IDNot Available
PubChem Compound105024
PDB IDNot Available
ChEBI ID30021
References
General ReferencesNot Available

Only showing the first 10 proteins. There are 11 proteins in total.

Enzymes

General function:
Involved in cobalamin binding
Specific function:
Catalyzes the transfer of a methyl group from methyl-cobalamin to homocysteine, yielding enzyme-bound cob(I)alamin and methionine. Subsequently, remethylates the cofactor using methyltetrahydrofolate (By similarity).
Gene Name:
MTR
Uniprot ID:
Q99707
Molecular weight:
140525.91
General function:
Involved in methionine adenosyltransferase activity
Specific function:
Catalyzes the formation of S-adenosylmethionine from methionine and ATP.
Gene Name:
MAT2A
Uniprot ID:
P31153
Molecular weight:
43660.37
General function:
Involved in methionine adenosyltransferase activity
Specific function:
Catalyzes the formation of S-adenosylmethionine from methionine and ATP.
Gene Name:
MAT1A
Uniprot ID:
Q00266
Molecular weight:
43647.6
General function:
Involved in pyridoxal phosphate binding
Specific function:
Catalyzes the last step in the trans-sulfuration pathway from methionine to cysteine. Has broad substrate specificity. Converts cystathionine to cysteine, ammonia and 2-oxobutanoate. Converts two cysteine molecules to lanthionine and hydrogen sulfide. Can also accept homocysteine as substrate. Specificity depends on the levels of the endogenous substrates. Generates the endogenous signaling molecule hydrogen sulfide (H2S), and so contributes to the regulation of blood pressure. Acts as a cysteine-protein sulfhydrase by mediating sulfhydration of target proteins: sulfhydration consists of converting -SH groups into -SSH on specific cysteine residues of target proteins such as GAPDH, PTPN1 and NF-kappa-B subunit RELA, thereby regulating their function.
Gene Name:
CTH
Uniprot ID:
P32929
Molecular weight:
41259.91
General function:
Involved in nucleotide binding
Specific function:
Not Available
Gene Name:
MARS
Uniprot ID:
P56192
Molecular weight:
101114.925
General function:
Involved in dTDP-4-dehydrorhamnose reductase activity
Specific function:
Non-catalytic regulatory subunit of S-adenosylmethionine synthetase 2 (MAT2A), an enzyme that catalyzes the formation of S-adenosylmethionine from methionine and ATP. Regulates the activity of S-adenosylmethionine synthetase 2 by changing its kinetic properties, rendering the enzyme more susceptible to S-adenosylmethionine inhibition.
Gene Name:
MAT2B
Uniprot ID:
Q9NZL9
Molecular weight:
Not Available
General function:
Involved in nucleotide binding
Specific function:
Not Available
Gene Name:
MARS2
Uniprot ID:
Q96GW9
Molecular weight:
66590.29

Only showing the first 10 proteins. There are 11 proteins in total.