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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-08-13 11:37:22 UTC

Update Date

2021-09-14 15:19:52 UTC

HMDB ID

HMDB0004122

Secondary Accession Numbers

HMDB04122

Metabolite Identification

Common Name

Selenocystine

Description

Selenocystine, also known as 3,3'-diselenodialanine, 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 carboxyl group (alpha carbon). More specifically, selenocystine is a diselenide consisting of two selenoamino acids that are attached together at their selenium atoms. This particular selenoamino acid is selenocysteine, the selenium analogue to cysteine (selenium being the element directly beneath sulphur in the periodic table); likewise, selenocystine is the selenium analogue to cystine. Since each constituent amino acid has a stereocentre, there are three different stereoisomers of selenocystine: D-selenocystine, L-selenocystine, and meso-selenocystine, the first two of which are optically active. Like other amino acids, L-selenocystine is the most common form within organisms; however, the D- and meso- forms have also been found (PMID: 30920149 ). Selenocystine is a solid that is moderately soluble in water. Due to the reactivity of selenocysteine, it is rarely encountered; rather, cells store selenium in the less reactive oxidized form of selenocystine or in a methylated form, such as selenomethionine (DOI: 10.1007/978-3-319-92405-2_3). When cells are grown in the absence of selenium, translation of selenoproteins terminates at the UGA codon, resulting in a truncated, non-functional enzyme. Unlike other amino acids present in biological proteins, selenocysteine is not coded for directly in the genetic code. Rather, the tRNA-bound seryl residue is converted to a selenocysteine residue by the pyridoxal phosphate-containing enzyme selenocysteine synthase (PMID: 17194211 ). Kurt Franke et al. indicated that there was evidence that selenium was in a form similar to that of cysteine, predating Thressa Stadtman’s discovery of the 21st amino acid by four decades (PMID: 26949981 ; J. Biol. Chem. 111:643). Selenocysteine may be denoted by the short forms Sec, U, or SeCys (Cys is used for cysteine), whereas selenocystine may be denoted by SeCys2. However, the literature sometimes uses SeCys for selenocystine and may cause confusion. Selenocystine has been found in animals, plants, and bacteria. It is being researched as treatment for cancer and for its antioxidant properties (PMID: 24763048 , 24030774 ). Selenium, in its various forms such as selenocystine, is essential for many species, including humans, yet it is also toxic to all organisms; hence, it has come to be referred to as the “essential poison” (PMID: 26949981 ; 6679541).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652305271900292D          

 14 13  0  0  0  0            999 V2000
   24.1493  -10.0996    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   24.1493  -10.9246    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   22.7203  -13.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2928   -8.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5782   -7.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0058  -12.1622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1493  -12.5747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1493   -8.4496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8638   -8.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4349  -12.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4349  -11.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8638   -9.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7203  -12.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5782   -8.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004122

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(C[Se][Se]CC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)

> <INCHI_KEY>
JULROCUWKLNBSN-UHFFFAOYSA-N

> <FORMULA>
C6H12N2O4Se2

> <MOLECULAR_WEIGHT>
334.09

> <EXACT_MASS>
335.912750538

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.493431428586653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[(2-amino-2-carboxyethyl)diselanyl]propanoic acid

> <ALOGPS_LOGP>
-3.93

> <JCHEM_LOGP>
-7.88109843730785

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.3154781905182107

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6364923238998816

> <JCHEM_PKA_STRONGEST_BASIC>
8.614569777834829

> <JCHEM_POLAR_SURFACE_AREA>
126.63999999999999

> <JCHEM_REFRACTIVITY>
65.5146

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
selenocystine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1 Se   UNK     0      45.079 -18.853   0.000  0.00  0.00          Se+0
HETATM    2 Se   UNK     0      45.079 -20.393   0.000  0.00  0.00          Se+0
HETATM    3  O   UNK     0      42.411 -25.013   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      49.080 -16.543   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      47.746 -14.233   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.077 -22.703   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      45.079 -23.473   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      45.079 -15.773   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      46.412 -16.543   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      43.745 -22.703   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      43.745 -21.163   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.412 -18.083   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.411 -23.473   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      47.746 -15.773   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1   11                                                       
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5   14                                                            
CONECT    6   13                                                            
CONECT    7   10                                                            
CONECT    8    9                                                            
CONECT    9    8   12   14                                                  
CONECT   10    7   11   13                                                  
CONECT   11    2   10                                                       
CONECT   12    1    9                                                       
CONECT   13    3    6   10                                                  
CONECT   14    4    5    9                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,3'-Diselenobisalanine	ChEBI
3,3'-Diselenodialanine	ChEBI
Selenocystine, (D)-isomer	MeSH
Selenocystine, (DL)-isomer	MeSH
Selenocystine, (L)-isomer	MeSH
D,L-Selenocystine	HMDB
DL-Selenocystine	HMDB
Selenium cystine	HMDB
seleno-DL-Cystine	HMDB

Chemical Formula

C₆H₁₂N₂O₄Se₂

Average Molecular Weight

334.09

Monoisotopic Molecular Weight

335.912750538

IUPAC Name

2-amino-3-[(2-amino-2-carboxyethyl)diselanyl]propanoic acid

Traditional Name

selenocystine

CAS Registry Number

1464-43-3

SMILES

NC(C[Se][Se]CC(N)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)

InChI Key

JULROCUWKLNBSN-UHFFFAOYSA-N

Chemical Taxonomy

Description

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).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Dicarboxylic acid or derivatives
Diselenide group
Amino acid
Carboxylic acid
Hydrocarbon derivative
Primary amine
Organoselenium compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Organic nitrogen compound
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

selenoamino acid (CHEBI:28553 )
diselenide (CHEBI:28553 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 15595669)

Cellular substructure

Cytoplasm (HMDB: HMDB0004122)

Source

Endogenous

Endogenous (HMDB: HMDB0004122)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Selenoamino Acid Metabolism (PathBank: SMP0063587)
Selenoamino Acid Metabolism (HMDB: HMDB0004122)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.2 mg/mL at 25 °C	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	50.7 g/L	ALOGPS
logP	-3.9	ALOGPS
logP	-7.9	ChemAxon
logS	-0.82	ALOGPS
pKa (Strongest Acidic)	0.64	ChemAxon
pKa (Strongest Basic)	8.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	126.64 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	65.51 m³·mol⁻¹	ChemAxon
Polarizability	20.49 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	144.74	30932474
DeepCCS	[M-H]-	140.95	30932474
DeepCCS	[M-2H]-	178.263	30932474
DeepCCS	[M+Na]+	153.802	30932474
AllCCS	[M+H]+	151.4	32859911
AllCCS	[M+H-H2O]+	149.1	32859911
AllCCS	[M+NH4]+	153.6	32859911
AllCCS	[M+Na]+	154.2	32859911
AllCCS	[M-H]-	151.5	32859911
AllCCS	[M+Na-2H]-	152.6	32859911
AllCCS	[M+HCOO]-	154.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	502.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	380.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	312.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	32.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	78.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	334.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	227.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	997.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	615.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	43.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	632.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	194.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	333.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	817.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	692.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	537.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Selenocystine	NC(C[Se][Se]CC(N)C(O)=O)C(O)=O	2772.8	Standard polar	33892256
Selenocystine	NC(C[Se][Se]CC(N)C(O)=O)C(O)=O	2054.9	Standard non polar	33892256
Selenocystine	NC(C[Se][Se]CC(N)C(O)=O)C(O)=O	3082.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Selenocystine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)C[Se][Se]CC(N)C(=O)O	2353.1	Semi standard non polar	33892256
Selenocystine,1TMS,isomer #2	C[Si](C)(C)NC(C[Se][Se]CC(N)C(=O)O)C(=O)O	2443.2	Semi standard non polar	33892256
Selenocystine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)C[Se][Se]CC(N)C(=O)O[Si](C)(C)C	2363.0	Semi standard non polar	33892256
Selenocystine,2TMS,isomer #2	C[Si](C)(C)NC(C[Se][Se]CC(N)C(=O)O)C(=O)O[Si](C)(C)C	2403.7	Semi standard non polar	33892256
Selenocystine,2TMS,isomer #3	C[Si](C)(C)NC(C[Se][Se]CC(N)C(=O)O[Si](C)(C)C)C(=O)O	2419.3	Semi standard non polar	33892256
Selenocystine,2TMS,isomer #4	C[Si](C)(C)NC(C[Se][Se]CC(N[Si](C)(C)C)C(=O)O)C(=O)O	2484.0	Semi standard non polar	33892256
Selenocystine,2TMS,isomer #5	C[Si](C)(C)N(C(C[Se][Se]CC(N)C(=O)O)C(=O)O)[Si](C)(C)C	2545.6	Semi standard non polar	33892256
Selenocystine,3TMS,isomer #1	C[Si](C)(C)NC(C[Se][Se]CC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2430.9	Semi standard non polar	33892256
Selenocystine,3TMS,isomer #1	C[Si](C)(C)NC(C[Se][Se]CC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2201.1	Standard non polar	33892256
Selenocystine,3TMS,isomer #1	C[Si](C)(C)NC(C[Se][Se]CC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2943.5	Standard polar	33892256
Selenocystine,3TMS,isomer #2	C[Si](C)(C)NC(C[Se][Se]CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2466.9	Semi standard non polar	33892256
Selenocystine,3TMS,isomer #2	C[Si](C)(C)NC(C[Se][Se]CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2195.6	Standard non polar	33892256
Selenocystine,3TMS,isomer #2	C[Si](C)(C)NC(C[Se][Se]CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2711.3	Standard polar	33892256
Selenocystine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(C[Se][Se]CC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2498.1	Semi standard non polar	33892256
Selenocystine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(C[Se][Se]CC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2222.7	Standard non polar	33892256
Selenocystine,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(C[Se][Se]CC(N)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3215.8	Standard polar	33892256
Selenocystine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)C[Se][Se]CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2501.3	Semi standard non polar	33892256
Selenocystine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)C[Se][Se]CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2270.7	Standard non polar	33892256
Selenocystine,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)C[Se][Se]CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3048.0	Standard polar	33892256
Selenocystine,3TMS,isomer #5	C[Si](C)(C)NC(C[Se][Se]CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2538.7	Semi standard non polar	33892256
Selenocystine,3TMS,isomer #5	C[Si](C)(C)NC(C[Se][Se]CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2256.3	Standard non polar	33892256
Selenocystine,3TMS,isomer #5	C[Si](C)(C)NC(C[Se][Se]CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2863.4	Standard polar	33892256
Selenocystine,4TMS,isomer #1	C[Si](C)(C)NC(C[Se][Se]CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2473.4	Semi standard non polar	33892256
Selenocystine,4TMS,isomer #1	C[Si](C)(C)NC(C[Se][Se]CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2250.9	Standard non polar	33892256
Selenocystine,4TMS,isomer #1	C[Si](C)(C)NC(C[Se][Se]CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2334.1	Standard polar	33892256
Selenocystine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)C[Se][Se]CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2510.0	Semi standard non polar	33892256
Selenocystine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)C[Se][Se]CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2320.5	Standard non polar	33892256
Selenocystine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)C[Se][Se]CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2829.9	Standard polar	33892256
Selenocystine,4TMS,isomer #3	C[Si](C)(C)NC(C[Se][Se]CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2531.4	Semi standard non polar	33892256
Selenocystine,4TMS,isomer #3	C[Si](C)(C)NC(C[Se][Se]CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2337.3	Standard non polar	33892256
Selenocystine,4TMS,isomer #3	C[Si](C)(C)NC(C[Se][Se]CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2513.7	Standard polar	33892256
Selenocystine,4TMS,isomer #4	C[Si](C)(C)NC(C[Se][Se]CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2524.4	Semi standard non polar	33892256
Selenocystine,4TMS,isomer #4	C[Si](C)(C)NC(C[Se][Se]CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2312.4	Standard non polar	33892256
Selenocystine,4TMS,isomer #4	C[Si](C)(C)NC(C[Se][Se]CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2556.6	Standard polar	33892256
Selenocystine,4TMS,isomer #5	C[Si](C)(C)N(C(C[Se][Se]CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2660.2	Semi standard non polar	33892256
Selenocystine,4TMS,isomer #5	C[Si](C)(C)N(C(C[Se][Se]CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2411.1	Standard non polar	33892256
Selenocystine,4TMS,isomer #5	C[Si](C)(C)N(C(C[Se][Se]CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2672.1	Standard polar	33892256
Selenocystine,5TMS,isomer #1	C[Si](C)(C)NC(C[Se][Se]CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2506.4	Semi standard non polar	33892256
Selenocystine,5TMS,isomer #1	C[Si](C)(C)NC(C[Se][Se]CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2356.0	Standard non polar	33892256
Selenocystine,5TMS,isomer #1	C[Si](C)(C)NC(C[Se][Se]CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2260.5	Standard polar	33892256
Selenocystine,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(C[Se][Se]CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2658.2	Semi standard non polar	33892256
Selenocystine,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(C[Se][Se]CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2444.9	Standard non polar	33892256
Selenocystine,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(C[Se][Se]CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2414.5	Standard polar	33892256
Selenocystine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(C[Se][Se]CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2647.9	Semi standard non polar	33892256
Selenocystine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(C[Se][Se]CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2465.0	Standard non polar	33892256
Selenocystine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(C[Se][Se]CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2231.0	Standard polar	33892256
Selenocystine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)C[Se][Se]CC(N)C(=O)O	2633.4	Semi standard non polar	33892256
Selenocystine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(C[Se][Se]CC(N)C(=O)O)C(=O)O	2688.5	Semi standard non polar	33892256
Selenocystine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)C[Se][Se]CC(N)C(=O)O[Si](C)(C)C(C)(C)C	2868.9	Semi standard non polar	33892256
Selenocystine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(C[Se][Se]CC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2911.0	Semi standard non polar	33892256
Selenocystine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(C[Se][Se]CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2907.9	Semi standard non polar	33892256
Selenocystine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(C[Se][Se]CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	2934.1	Semi standard non polar	33892256
Selenocystine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(C[Se][Se]CC(N)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2984.7	Semi standard non polar	33892256
Selenocystine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(C[Se][Se]CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3131.4	Semi standard non polar	33892256
Selenocystine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(C[Se][Se]CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2765.0	Standard non polar	33892256
Selenocystine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(C[Se][Se]CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3046.2	Standard polar	33892256
Selenocystine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(C[Se][Se]CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3154.4	Semi standard non polar	33892256
Selenocystine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(C[Se][Se]CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2735.2	Standard non polar	33892256
Selenocystine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(C[Se][Se]CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2877.7	Standard polar	33892256
Selenocystine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(C[Se][Se]CC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3213.7	Semi standard non polar	33892256
Selenocystine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(C[Se][Se]CC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2805.7	Standard non polar	33892256
Selenocystine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(C[Se][Se]CC(N)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3196.8	Standard polar	33892256
Selenocystine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)C[Se][Se]CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3202.5	Semi standard non polar	33892256
Selenocystine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)C[Se][Se]CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2792.8	Standard non polar	33892256
Selenocystine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(N)C[Se][Se]CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3095.4	Standard polar	33892256
Selenocystine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(C[Se][Se]CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3229.4	Semi standard non polar	33892256
Selenocystine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(C[Se][Se]CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2773.4	Standard non polar	33892256
Selenocystine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(C[Se][Se]CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2976.1	Standard polar	33892256
Selenocystine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(C[Se][Se]CC(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)C	3369.2	Semi standard non polar	33892256
Selenocystine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(C[Se][Se]CC(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)C	2931.3	Standard non polar	33892256
Selenocystine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(C[Se][Se]CC(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)C	2770.8	Standard polar	33892256
Selenocystine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)C[Se][Se]CC(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	3439.1	Semi standard non polar	33892256
Selenocystine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)C[Se][Se]CC(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	3007.5	Standard non polar	33892256
Selenocystine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)C[Se][Se]CC(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	3025.2	Standard polar	33892256
Selenocystine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(C[Se][Se]CC(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)C	3461.2	Semi standard non polar	33892256
Selenocystine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(C[Se][Se]CC(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)C	2978.6	Standard non polar	33892256
Selenocystine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(C[Se][Se]CC(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)C	2843.6	Standard polar	33892256
Selenocystine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(C[Se][Se]CC(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	3470.2	Semi standard non polar	33892256
Selenocystine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(C[Se][Se]CC(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	2986.3	Standard non polar	33892256
Selenocystine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(C[Se][Se]CC(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	2871.8	Standard polar	33892256
Selenocystine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(C[Se][Se]CC(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)C	3537.9	Semi standard non polar	33892256
Selenocystine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(C[Se][Se]CC(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)C	3019.4	Standard non polar	33892256
Selenocystine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(C[Se][Se]CC(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)C	2929.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Selenocystine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9130000000-c55a94399e4d94e19f4d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Selenocystine GC-MS (2 TMS) - 70eV, Positive	splash10-03di-6409000000-e41fde20a747a67699fb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Selenocystine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Selenocystine Quattro_QQQ 10V, Negative-QTOF (Annotated)	splash10-0002-0292000000-ce8a89b63e02634e7c69	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Selenocystine Quattro_QQQ 25V, Negative-QTOF (Annotated)	splash10-03di-0910000000-1b451be7c581354d282d	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Selenocystine Quattro_QQQ 40V, Negative-QTOF (Annotated)	splash10-03di-1900000000-f1af7a06930410824517	2012-07-25	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenocystine 10V, Positive-QTOF	splash10-000i-0059000000-121bdccbc5b0ebaabd1d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenocystine 20V, Positive-QTOF	splash10-00kr-2958000000-f752c3d47aa240db793b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenocystine 40V, Positive-QTOF	splash10-00kf-5190000000-98e30703affe569274e7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenocystine 10V, Negative-QTOF	splash10-014i-0902000000-8ede9166d065b4b88806	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenocystine 20V, Negative-QTOF	splash10-000j-9053000000-1cfd8e44516e1b777874	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenocystine 40V, Negative-QTOF	splash10-00xr-9410000000-01f3d836b426756376e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenocystine 10V, Positive-QTOF	splash10-000i-0009000000-f71f4753cd69636a74b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenocystine 20V, Positive-QTOF	splash10-0002-0291000000-3cce5bdaf0964b812224	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenocystine 40V, Positive-QTOF	splash10-0udi-0090000000-44a1ef8aa476bf5a1625	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenocystine 10V, Negative-QTOF	splash10-015a-0957000000-6e5de7c48f1874bceccf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenocystine 20V, Negative-QTOF	splash10-00kb-4790000000-39ce9fc122656bf2cfc0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Selenocystine 40V, Negative-QTOF	splash10-02mj-1950000000-d4bdd739e29dcfae2131	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2021-10-10	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm (predicted from logP)

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Selenocompound metabolism	Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.074 (0.074-0.090) uM	Adult (>18 years old)	Both	Normal	15595669	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023316

KNApSAcK ID

Not Available

Chemspider ID

14376

KEGG Compound ID

C05704

BioCyc ID

CPD0-1562

BiGG ID

Not Available

Wikipedia Link

Selenocysteine

METLIN ID

7020

PubChem Compound

15104

PDB ID

Not Available

ChEBI ID

28553

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

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General References

Dorea JG: Selenium and breast-feeding. Br J Nutr. 2002 Nov;88(5):443-61. [PubMed:12425725 ]
Montone CM, Antonelli M, Capriotti AL, Cavaliere C, La Barbera G, Piovesana S, Lagana A: Investigation of free and conjugated seleno-amino acids in wheat bran by hydrophilic interaction liquid chromatography with tandem mass spectrometry. J Sep Sci. 2019 May;42(10):1938-1947. doi: 10.1002/jssc.201900047. Epub 2019 Apr 15. [PubMed:30920149 ]
Xu XM, Carlson BA, Mix H, Zhang Y, Saira K, Glass RS, Berry MJ, Gladyshev VN, Hatfield DL: Biosynthesis of selenocysteine on its tRNA in eukaryotes. PLoS Biol. 2007 Jan;5(1):e4. doi: 10.1371/journal.pbio.0050004. [PubMed:17194211 ]
Reich HJ, Hondal RJ: Why Nature Chose Selenium. ACS Chem Biol. 2016 Apr 15;11(4):821-41. doi: 10.1021/acschembio.6b00031. Epub 2016 Mar 21. [PubMed:26949981 ]
Fan C, Zheng W, Fu X, Li X, Wong YS, Chen T: Enhancement of auranofin-induced lung cancer cell apoptosis by selenocystine, a natural inhibitor of TrxR1 in vitro and in vivo. Cell Death Dis. 2014 Apr 24;5:e1191. doi: 10.1038/cddis.2014.132. [PubMed:24763048 ]

Showing metabocard for Selenocystine (HMDB0004122)

MOL for HMDB0004122 (Selenocystine)

3D MOL for HMDB0004122 (Selenocystine)

3D SDF for HMDB0004122 (Selenocystine)

3D-SDF for HMDB0004122 (Selenocystine)

PDB for HMDB0004122 (Selenocystine)

3D PDB for HMDB0004122 (Selenocystine)

SMILES for HMDB0004122 (Selenocystine)

INCHI for HMDB0004122 (Selenocystine)

Structure for HMDB0004122 (Selenocystine)

3D Structure for HMDB0004122 (Selenocystine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra