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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2007-05-23 01:13:43 UTC
Update Date2021-09-14 15:41:33 UTC
HMDB IDHMDB0006343
Secondary Accession Numbers
  • HMDB0062527
  • HMDB06343
  • HMDB62527
Metabolite Identification
Common NameSelenocystathionine
DescriptionSelenocystathionine (CAS: 2196-58-9), also known as SeCysta, belongs to the class of organic compounds known as alpha-amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Selenocystathionine is a very strong basic compound (based on its pKa). Selenocystathionine participates in a number of enzymatic reactions. In particular, selenocystathionine can be converted into selenocysteine and 2-ketobutyric acid through the action of the enzyme cystathionine gamma-lyase. Selenocystathionine is formed from selenohomocysteine by the enzyme cystathionine beta-synthase (EC 4.2.1.22) as a by-product of cystathionine synthesis. Selenocystathionine is consumed in the diet and is one of the main compounds present in plants that tend to hyperaccumulate selenium for use as an elemental plant defence mechanism (PMID: 10026151 , 6456763 , 16920881 ).
Structure
Data?1588961054
Synonyms
ValueSource
L,L-SelenocystathionineChEBI
(2S)-2-Amino-4-[[(2R)-2-amino-2-carboxyethyl]seleno]butanoic acidHMDB
2-Amino-4-[(2-amino-2-carboxyethyl)seleno]butanoic acidHMDB
L-SelenocystathionineHMDB
SelenocystathionineHMDB
SeCystaHMDB
Chemical FormulaC7H14N2O4Se
Average Molecular Weight269.17
Monoisotopic Molecular Weight270.011879
IUPAC Name(2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]selanyl}butanoic acid
Traditional NameL-selenocystathionine
CAS Registry Number23809-95-2
SMILES
N[C@@H](CC[Se]C[C@H](N)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
InChI KeyZNWYDQPOUQRDLY-WHFBIAKZSA-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
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Amino acid
  • Carboxylic acid
  • Selenoether
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Organoselenium compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Process

Naturally occurring process

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point58 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility86.8 g/LALOGPS
logP-4ALOGPS
logP-7.4ChemAxon
logS-0.49ALOGPS
pKa (Strongest Acidic)1.2ChemAxon
pKa (Strongest Basic)9.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area126.64 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.89 m³·mol⁻¹ChemAxon
Polarizability20.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+149.46330932474
DeepCCS[M-H]-147.10330932474
DeepCCS[M-2H]-180.29930932474
DeepCCS[M+Na]+155.55430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SelenocystathionineN[C@@H](CC[Se]C[C@H](N)C(O)=O)C(O)=O2734.5Standard polar33892256
SelenocystathionineN[C@@H](CC[Se]C[C@H](N)C(O)=O)C(O)=O1927.0Standard non polar33892256
SelenocystathionineN[C@@H](CC[Se]C[C@H](N)C(O)=O)C(O)=O3091.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Selenocystathionine,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)C[Se]CC[C@H](N)C(=O)O2152.4Semi standard non polar33892256
Selenocystathionine,1TMS,isomer #2C[Si](C)(C)OC(=O)[C@@H](N)CC[Se]C[C@H](N)C(=O)O2179.1Semi standard non polar33892256
Selenocystathionine,1TMS,isomer #3C[Si](C)(C)N[C@@H](CC[Se]C[C@H](N)C(=O)O)C(=O)O2261.0Semi standard non polar33892256
Selenocystathionine,1TMS,isomer #4C[Si](C)(C)N[C@@H](C[Se]CC[C@H](N)C(=O)O)C(=O)O2256.7Semi standard non polar33892256
Selenocystathionine,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CC[Se]C[C@H](N)C(=O)O[Si](C)(C)C2151.5Semi standard non polar33892256
Selenocystathionine,2TMS,isomer #2C[Si](C)(C)N[C@@H](C[Se]CC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C2201.8Semi standard non polar33892256
Selenocystathionine,2TMS,isomer #3C[Si](C)(C)N[C@@H](CC[Se]C[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O2201.6Semi standard non polar33892256
Selenocystathionine,2TMS,isomer #4C[Si](C)(C)N[C@@H](CC[Se]C[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C2216.2Semi standard non polar33892256
Selenocystathionine,2TMS,isomer #5C[Si](C)(C)N[C@@H](C[Se]CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O2217.9Semi standard non polar33892256
Selenocystathionine,2TMS,isomer #6C[Si](C)(C)N[C@@H](CC[Se]C[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O2287.7Semi standard non polar33892256
Selenocystathionine,2TMS,isomer #7C[Si](C)(C)N([C@@H](CC[Se]C[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C2335.9Semi standard non polar33892256
Selenocystathionine,2TMS,isomer #8C[Si](C)(C)N([C@@H](C[Se]CC[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C2321.7Semi standard non polar33892256
Selenocystathionine,3TMS,isomer #1C[Si](C)(C)N[C@@H](CC[Se]C[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2228.1Semi standard non polar33892256
Selenocystathionine,3TMS,isomer #1C[Si](C)(C)N[C@@H](CC[Se]C[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2156.8Standard non polar33892256
Selenocystathionine,3TMS,isomer #1C[Si](C)(C)N[C@@H](CC[Se]C[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2969.3Standard polar33892256
Selenocystathionine,3TMS,isomer #10C[Si](C)(C)N[C@@H](CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2339.7Semi standard non polar33892256
Selenocystathionine,3TMS,isomer #10C[Si](C)(C)N[C@@H](CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2213.4Standard non polar33892256
Selenocystathionine,3TMS,isomer #10C[Si](C)(C)N[C@@H](CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2836.7Standard polar33892256
Selenocystathionine,3TMS,isomer #2C[Si](C)(C)N[C@@H](C[Se]CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2220.7Semi standard non polar33892256
Selenocystathionine,3TMS,isomer #2C[Si](C)(C)N[C@@H](C[Se]CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2159.2Standard non polar33892256
Selenocystathionine,3TMS,isomer #2C[Si](C)(C)N[C@@H](C[Se]CC[C@H](N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2993.2Standard polar33892256
Selenocystathionine,3TMS,isomer #3C[Si](C)(C)N[C@@H](CC[Se]C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2275.2Semi standard non polar33892256
Selenocystathionine,3TMS,isomer #3C[Si](C)(C)N[C@@H](CC[Se]C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2167.2Standard non polar33892256
Selenocystathionine,3TMS,isomer #3C[Si](C)(C)N[C@@H](CC[Se]C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O2722.0Standard polar33892256
Selenocystathionine,3TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](C[Se]CC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2301.4Semi standard non polar33892256
Selenocystathionine,3TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](C[Se]CC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2189.5Standard non polar33892256
Selenocystathionine,3TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](C[Se]CC[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3241.1Standard polar33892256
Selenocystathionine,3TMS,isomer #5C[Si](C)(C)OC(=O)[C@@H](N)C[Se]CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2306.7Semi standard non polar33892256
Selenocystathionine,3TMS,isomer #5C[Si](C)(C)OC(=O)[C@@H](N)C[Se]CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2222.6Standard non polar33892256
Selenocystathionine,3TMS,isomer #5C[Si](C)(C)OC(=O)[C@@H](N)C[Se]CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3041.7Standard polar33892256
Selenocystathionine,3TMS,isomer #6C[Si](C)(C)N[C@@H](CC[Se]C[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2281.2Semi standard non polar33892256
Selenocystathionine,3TMS,isomer #6C[Si](C)(C)N[C@@H](CC[Se]C[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2169.8Standard non polar33892256
Selenocystathionine,3TMS,isomer #6C[Si](C)(C)N[C@@H](CC[Se]C[C@H](N[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C2721.9Standard polar33892256
Selenocystathionine,3TMS,isomer #7C[Si](C)(C)OC(=O)[C@H](CC[Se]C[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2334.6Semi standard non polar33892256
Selenocystathionine,3TMS,isomer #7C[Si](C)(C)OC(=O)[C@H](CC[Se]C[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2173.7Standard non polar33892256
Selenocystathionine,3TMS,isomer #7C[Si](C)(C)OC(=O)[C@H](CC[Se]C[C@H](N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3232.5Standard polar33892256
Selenocystathionine,3TMS,isomer #8C[Si](C)(C)OC(=O)[C@@H](N)CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2304.4Semi standard non polar33892256
Selenocystathionine,3TMS,isomer #8C[Si](C)(C)OC(=O)[C@@H](N)CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2233.8Standard non polar33892256
Selenocystathionine,3TMS,isomer #8C[Si](C)(C)OC(=O)[C@@H](N)CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C3052.7Standard polar33892256
Selenocystathionine,3TMS,isomer #9C[Si](C)(C)N[C@@H](C[Se]CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2381.5Semi standard non polar33892256
Selenocystathionine,3TMS,isomer #9C[Si](C)(C)N[C@@H](C[Se]CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2202.8Standard non polar33892256
Selenocystathionine,3TMS,isomer #9C[Si](C)(C)N[C@@H](C[Se]CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2851.4Standard polar33892256
Selenocystathionine,4TMS,isomer #1C[Si](C)(C)N[C@@H](CC[Se]C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2281.7Semi standard non polar33892256
Selenocystathionine,4TMS,isomer #1C[Si](C)(C)N[C@@H](CC[Se]C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2217.3Standard non polar33892256
Selenocystathionine,4TMS,isomer #1C[Si](C)(C)N[C@@H](CC[Se]C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2353.4Standard polar33892256
Selenocystathionine,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CC[Se]C[C@H](N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2361.3Semi standard non polar33892256
Selenocystathionine,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CC[Se]C[C@H](N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2265.5Standard non polar33892256
Selenocystathionine,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CC[Se]C[C@H](N)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2852.5Standard polar33892256
Selenocystathionine,4TMS,isomer #3C[Si](C)(C)OC(=O)[C@@H](N)CC[Se]C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2314.8Semi standard non polar33892256
Selenocystathionine,4TMS,isomer #3C[Si](C)(C)OC(=O)[C@@H](N)CC[Se]C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2276.0Standard non polar33892256
Selenocystathionine,4TMS,isomer #3C[Si](C)(C)OC(=O)[C@@H](N)CC[Se]C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2863.0Standard polar33892256
Selenocystathionine,4TMS,isomer #4C[Si](C)(C)N[C@@H](C[Se]CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2360.7Semi standard non polar33892256
Selenocystathionine,4TMS,isomer #4C[Si](C)(C)N[C@@H](C[Se]CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2294.5Standard non polar33892256
Selenocystathionine,4TMS,isomer #4C[Si](C)(C)N[C@@H](C[Se]CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2506.7Standard polar33892256
Selenocystathionine,4TMS,isomer #5C[Si](C)(C)N[C@@H](CC[Se]C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2314.7Semi standard non polar33892256
Selenocystathionine,4TMS,isomer #5C[Si](C)(C)N[C@@H](CC[Se]C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2281.6Standard non polar33892256
Selenocystathionine,4TMS,isomer #5C[Si](C)(C)N[C@@H](CC[Se]C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2543.1Standard polar33892256
Selenocystathionine,4TMS,isomer #6C[Si](C)(C)N[C@@H](C[Se]CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2378.9Semi standard non polar33892256
Selenocystathionine,4TMS,isomer #6C[Si](C)(C)N[C@@H](C[Se]CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2272.7Standard non polar33892256
Selenocystathionine,4TMS,isomer #6C[Si](C)(C)N[C@@H](C[Se]CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2556.9Standard polar33892256
Selenocystathionine,4TMS,isomer #7C[Si](C)(C)N[C@@H](CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2323.4Semi standard non polar33892256
Selenocystathionine,4TMS,isomer #7C[Si](C)(C)N[C@@H](CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2306.0Standard non polar33892256
Selenocystathionine,4TMS,isomer #7C[Si](C)(C)N[C@@H](CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2493.7Standard polar33892256
Selenocystathionine,4TMS,isomer #8C[Si](C)(C)N([C@@H](CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2441.6Semi standard non polar33892256
Selenocystathionine,4TMS,isomer #8C[Si](C)(C)N([C@@H](CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2359.2Standard non polar33892256
Selenocystathionine,4TMS,isomer #8C[Si](C)(C)N([C@@H](CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C2639.2Standard polar33892256
Selenocystathionine,5TMS,isomer #1C[Si](C)(C)N[C@@H](C[Se]CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2397.6Semi standard non polar33892256
Selenocystathionine,5TMS,isomer #1C[Si](C)(C)N[C@@H](C[Se]CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2313.6Standard non polar33892256
Selenocystathionine,5TMS,isomer #1C[Si](C)(C)N[C@@H](C[Se]CC[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2261.4Standard polar33892256
Selenocystathionine,5TMS,isomer #2C[Si](C)(C)N[C@@H](CC[Se]C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2308.4Semi standard non polar33892256
Selenocystathionine,5TMS,isomer #2C[Si](C)(C)N[C@@H](CC[Se]C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2322.8Standard non polar33892256
Selenocystathionine,5TMS,isomer #2C[Si](C)(C)N[C@@H](CC[Se]C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2248.3Standard polar33892256
Selenocystathionine,5TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](C[Se]CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2460.9Semi standard non polar33892256
Selenocystathionine,5TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](C[Se]CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2409.3Standard non polar33892256
Selenocystathionine,5TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](C[Se]CC[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2371.4Standard polar33892256
Selenocystathionine,5TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2489.0Semi standard non polar33892256
Selenocystathionine,5TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2408.4Standard non polar33892256
Selenocystathionine,5TMS,isomer #4C[Si](C)(C)OC(=O)[C@H](CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2371.6Standard polar33892256
Selenocystathionine,6TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC[Se]C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2520.1Semi standard non polar33892256
Selenocystathionine,6TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC[Se]C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2417.8Standard non polar33892256
Selenocystathionine,6TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC[Se]C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2217.8Standard polar33892256
Selenocystathionine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)C[Se]CC[C@H](N)C(=O)O2407.5Semi standard non polar33892256
Selenocystathionine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC[Se]C[C@H](N)C(=O)O2427.1Semi standard non polar33892256
Selenocystathionine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@H](N)C(=O)O)C(=O)O2502.0Semi standard non polar33892256
Selenocystathionine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](C[Se]CC[C@H](N)C(=O)O)C(=O)O2496.9Semi standard non polar33892256
Selenocystathionine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC[Se]C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C2636.6Semi standard non polar33892256
Selenocystathionine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](C[Se]CC[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2685.6Semi standard non polar33892256
Selenocystathionine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2683.4Semi standard non polar33892256
Selenocystathionine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@H](N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2707.8Semi standard non polar33892256
Selenocystathionine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](C[Se]CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2693.1Semi standard non polar33892256
Selenocystathionine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O2746.1Semi standard non polar33892256
Selenocystathionine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N([C@@H](CC[Se]C[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2809.2Semi standard non polar33892256
Selenocystathionine,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N([C@@H](C[Se]CC[C@H](N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C2788.1Semi standard non polar33892256
Selenocystathionine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2917.8Semi standard non polar33892256
Selenocystathionine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2729.8Standard non polar33892256
Selenocystathionine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3061.8Standard polar33892256
Selenocystathionine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3070.3Semi standard non polar33892256
Selenocystathionine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2753.1Standard non polar33892256
Selenocystathionine,3TBDMS,isomer #10CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2949.9Standard polar33892256
Selenocystathionine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](C[Se]CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2914.8Semi standard non polar33892256
Selenocystathionine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](C[Se]CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2728.6Standard non polar33892256
Selenocystathionine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](C[Se]CC[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3074.1Standard polar33892256
Selenocystathionine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2961.4Semi standard non polar33892256
Selenocystathionine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2705.5Standard non polar33892256
Selenocystathionine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2880.6Standard polar33892256
Selenocystathionine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](C[Se]CC[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3023.6Semi standard non polar33892256
Selenocystathionine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](C[Se]CC[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2767.2Standard non polar33892256
Selenocystathionine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](C[Se]CC[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3205.1Standard polar33892256
Selenocystathionine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)C[Se]CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3026.1Semi standard non polar33892256
Selenocystathionine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)C[Se]CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2766.5Standard non polar33892256
Selenocystathionine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)C[Se]CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3093.6Standard polar33892256
Selenocystathionine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2967.0Semi standard non polar33892256
Selenocystathionine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2707.3Standard non polar33892256
Selenocystathionine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2880.7Standard polar33892256
Selenocystathionine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC[Se]C[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3047.9Semi standard non polar33892256
Selenocystathionine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC[Se]C[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2754.2Standard non polar33892256
Selenocystathionine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC[Se]C[C@H](N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3205.8Standard polar33892256
Selenocystathionine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3022.2Semi standard non polar33892256
Selenocystathionine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2772.4Standard non polar33892256
Selenocystathionine,3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3096.2Standard polar33892256
Selenocystathionine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N[C@@H](C[Se]CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3067.5Semi standard non polar33892256
Selenocystathionine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N[C@@H](C[Se]CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2744.7Standard non polar33892256
Selenocystathionine,3TBDMS,isomer #9CC(C)(C)[Si](C)(C)N[C@@H](C[Se]CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2959.1Standard polar33892256
Selenocystathionine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3164.5Semi standard non polar33892256
Selenocystathionine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2894.2Standard non polar33892256
Selenocystathionine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2786.0Standard polar33892256
Selenocystathionine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC[Se]C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3267.2Semi standard non polar33892256
Selenocystathionine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC[Se]C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2962.0Standard non polar33892256
Selenocystathionine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC[Se]C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3036.4Standard polar33892256
Selenocystathionine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC[Se]C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3250.7Semi standard non polar33892256
Selenocystathionine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC[Se]C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2969.6Standard non polar33892256
Selenocystathionine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC[Se]C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3032.6Standard polar33892256
Selenocystathionine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](C[Se]CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3281.6Semi standard non polar33892256
Selenocystathionine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](C[Se]CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2945.9Standard non polar33892256
Selenocystathionine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](C[Se]CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2844.8Standard polar33892256
Selenocystathionine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3305.8Semi standard non polar33892256
Selenocystathionine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2956.8Standard non polar33892256
Selenocystathionine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2864.6Standard polar33892256
Selenocystathionine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](C[Se]CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O3303.0Semi standard non polar33892256
Selenocystathionine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](C[Se]CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2949.5Standard non polar33892256
Selenocystathionine,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)N[C@@H](C[Se]CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2872.2Standard polar33892256
Selenocystathionine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3294.0Semi standard non polar33892256
Selenocystathionine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2953.9Standard non polar33892256
Selenocystathionine,4TBDMS,isomer #7CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2836.0Standard polar33892256
Selenocystathionine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N([C@@H](CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3382.8Semi standard non polar33892256
Selenocystathionine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N([C@@H](CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3013.9Standard non polar33892256
Selenocystathionine,4TBDMS,isomer #8CC(C)(C)[Si](C)(C)N([C@@H](CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2903.2Standard polar33892256
Selenocystathionine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](C[Se]CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3503.7Semi standard non polar33892256
Selenocystathionine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](C[Se]CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3108.6Standard non polar33892256
Selenocystathionine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](C[Se]CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2794.0Standard polar33892256
Selenocystathionine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3501.9Semi standard non polar33892256
Selenocystathionine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3118.8Standard non polar33892256
Selenocystathionine,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC[Se]C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2788.0Standard polar33892256
Selenocystathionine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](C[Se]CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3601.6Semi standard non polar33892256
Selenocystathionine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](C[Se]CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3183.0Standard non polar33892256
Selenocystathionine,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](C[Se]CC[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2824.2Standard polar33892256
Selenocystathionine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3607.4Semi standard non polar33892256
Selenocystathionine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3182.6Standard non polar33892256
Selenocystathionine,5TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC[Se]C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2823.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Selenocystathionine GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9420000000-c18036275abb1c70ab0e2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Selenocystathionine GC-MS (2 TMS) - 70eV, Positivesplash10-0002-5790000000-d87c027743e1cd46e21c2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Selenocystathionine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Selenocystathionine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenocystathionine 10V, Positive-QTOFsplash10-00fr-1190000000-f406aa39ab335b7ecf312017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenocystathionine 20V, Positive-QTOFsplash10-004i-1390000000-3b6653448e6ad5b9efc02017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenocystathionine 40V, Positive-QTOFsplash10-00ba-3900000000-d0ae147346f749fa2a392017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenocystathionine 10V, Negative-QTOFsplash10-014i-0920000000-af43f3c41cd3c9f6439f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenocystathionine 20V, Negative-QTOFsplash10-0v5i-5890000000-da655a5e5649c2e5063b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenocystathionine 40V, Negative-QTOFsplash10-00di-9500000000-6b9c1e47eaf4b4d309032017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenocystathionine 10V, Negative-QTOFsplash10-001i-0900000000-7453bd5cd646cf4416422021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenocystathionine 20V, Negative-QTOFsplash10-0159-1900000000-f52cc69bee24027d39ab2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenocystathionine 40V, Negative-QTOFsplash10-0arr-1900000000-5db9efcb899966117b882021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenocystathionine 10V, Positive-QTOFsplash10-00di-0090000000-522fd3da1074db5d39202021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenocystathionine 20V, Positive-QTOFsplash10-0019-1910000000-93200bd65291633c1ac92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenocystathionine 40V, Positive-QTOFsplash10-000i-0900000000-4fa06e71ebf712930ab02021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)FemaleEpithelial ovarian cancer details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023895
KNApSAcK IDC00001392
Chemspider ID390187
KEGG Compound IDC05699
BioCyc IDCPD-13717
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound441455
PDB IDNot Available
ChEBI ID27760
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Neuhierl B, Thanbichler M, Lottspeich F, Bock A: A family of S-methylmethionine-dependent thiol/selenol methyltransferases. Role in selenium tolerance and evolutionary relation. J Biol Chem. 1999 Feb 26;274(9):5407-14. [PubMed:10026151 ]
  2. Esaki N, Nakamura T, Tanaka H, Suzuki T, Morino Y, Soda K: Enzymatic synthesis of selenocysteine in rat liver. Biochemistry. 1981 Jul 21;20(15):4492-6. [PubMed:6456763 ]
  3. Freeman JL, Zhang LH, Marcus MA, Fakra S, McGrath SP, Pilon-Smits EA: Spatial imaging, speciation, and quantification of selenium in the hyperaccumulator plants Astragalus bisulcatus and Stanleya pinnata. Plant Physiol. 2006 Sep;142(1):124-34. Epub 2006 Aug 18. [PubMed:16920881 ]

Enzymes

General function:
Involved in ATP binding
Specific function:
Bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS: activated sulfate donor used by sulfotransferase). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. Also involved in the biosynthesis of sulfated L-selectin ligands in endothelial cells.
Gene Name:
PAPSS1
Uniprot ID:
O43252
Molecular weight:
70832.725
Reactions
Adenosine triphosphate + Selenocystathionine → Pyrophosphate + Adenylylselenatedetails
General function:
Involved in ATP binding
Specific function:
Bifunctional enzyme with both ATP sulfurylase and APS kinase activity, which mediates two steps in the sulfate activation pathway. The first step is the transfer of a sulfate group to ATP to yield adenosine 5'-phosphosulfate (APS), and the second step is the transfer of a phosphate group from ATP to APS yielding 3'-phosphoadenylylsulfate (PAPS: activated sulfate donor used by sulfotransferase). In mammals, PAPS is the sole source of sulfate; APS appears to be only an intermediate in the sulfate-activation pathway. May have a important role in skeletogenesis during postnatal growth (By similarity).
Gene Name:
PAPSS2
Uniprot ID:
O95340
Molecular weight:
69969.8
Reactions
Adenosine triphosphate + Selenocystathionine → Pyrophosphate + Adenylylselenatedetails
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
Reactions
Selenocystathionine + Water → Selenocysteine + Ammonia + 2-Ketobutyric aciddetails
General function:
Involved in cysteine biosynthetic process from serine
Specific function:
Only known pyridoxal phosphate-dependent enzyme that contains heme. Important regulator of hydrogen sulfide, especially in the brain, utilizing cysteine instead of serine to catalyze the formation of hydrogen sulfide. Hydrogen sulfide is a gastratransmitter with signaling and cytoprotective effects such as acting as a neuromodulator in the brain to protect neurons against hypoxic injury (By similarity).
Gene Name:
CBS
Uniprot ID:
P35520
Molecular weight:
60586.05
Reactions
L-Serine + Selenohomocysteine → Selenocystathionine + Waterdetails