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Showing metabocard for Selenomethionine se-oxide (HMDB0060257)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:13:54 UTC
Update Date2022-03-07 03:17:42 UTC
HMDB IDHMDB0060257
Secondary Accession Numbers
  • HMDB60257
Metabolite Identification
Common NameSelenomethionine se-oxide
DescriptionSelenomethionine se-oxide 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). Selenomethionine se-oxide is a very strong basic compound (based on its pKa).
Structure
Data?1563866036
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060257 (Selenomethionine se-oxide)


  Mrv0541 05091314132D          

 10  9  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
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3D MOL for HMDB0060257 (Selenomethionine se-oxide)

HMDB0060257
     RDKit          3D
Selenomethionine se-oxide
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.1731    0.5176    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -0.8811   -0.6412 Se  0  0  0  0  0  4  0  0  0  0  0  0
   -2.9775   -2.3818   -0.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -0.7629   -1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    0.1718   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    0.2374   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -1.0766   -0.4371 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906    1.1559    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    2.3569    0.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    0.6953    1.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527    0.1547    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508    1.3138    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436    1.0197   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197   -1.7545   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -0.4215   -2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    1.1556   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -0.2117    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    0.6146   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323   -1.4736    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -1.0011   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    0.5715    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
 10 21  1  0
M  END
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3D SDF for HMDB0060257 (Selenomethionine se-oxide)


  Mrv0541 05091314132D          

 10  9  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060257

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO3Se/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)

> <INCHI_KEY>
KGXZPWNBFWCDRF-UHFFFAOYSA-N

> <FORMULA>
C5H11NO3Se

> <MOLECULAR_WEIGHT>
212.11

> <EXACT_MASS>
212.990415051

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.199378581470384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-methaneseleninylbutanoic acid

> <ALOGPS_LOGP>
-2.89

> <JCHEM_LOGP>
-4.014408264563235

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5960824457556533

> <JCHEM_PKA_STRONGEST_BASIC>
9.113655796640174

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
44.7353

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
selenomethionine se-oxide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0060257 (Selenomethionine se-oxide)

HMDB0060257
     RDKit          3D
Selenomethionine se-oxide
 21 20  0  0  0  0  0  0  0  0999 V2000
   -3.1731    0.5176    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -0.8811   -0.6412 Se  0  0  0  0  0  4  0  0  0  0  0  0
   -2.9775   -2.3818   -0.1373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -0.7629   -1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0582    0.1718   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5201    0.2374   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854   -1.0766   -0.4371 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906    1.1559    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    2.3569    0.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    0.6953    1.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527    0.1547    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508    1.3138    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436    1.0197   -0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197   -1.7545   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -0.4215   -2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    1.1556   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302   -0.2117    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    0.6146   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323   -1.4736    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -1.0011   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    0.5715    2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
 10 21  1  0
M  END
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PDB for HMDB0060257 (Selenomethionine se-oxide)

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   10 Se   UNK     0       0.000   0.000   0.000  0.00  0.00          Se+0
CONECT    1   10                                                            
CONECT    2    3    4                                                       
CONECT    3    2   10                                                       
CONECT    4    2    5    6                                                  
CONECT    5    4    7    8                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9   10                                                            
CONECT   10    1    3    9                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0060257 (Selenomethionine se-oxide)

COMPND    HMDB0060257
HETATM    1  C1  UNL     1      -3.173   0.518   0.496  1.00  0.00           C  
HETATM    2 SE1  UNL     1      -2.543  -0.881  -0.641  1.00  0.00          SE  
HETATM    3  O1  UNL     1      -2.978  -2.382  -0.137  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.685  -0.763  -1.084  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.058   0.172  -0.142  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.520   0.237  -0.525  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.085  -1.077  -0.437  1.00  0.00           N  
HETATM    8  C5  UNL     1       2.191   1.156   0.409  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.856   2.357   0.499  1.00  0.00           O  
HETATM   10  O3  UNL     1       3.212   0.695   1.209  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.553   0.155   1.474  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.451   1.314   0.704  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.044   1.020  -0.016  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.220  -1.754  -0.981  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.574  -0.421  -2.121  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.433   1.156  -0.227  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.030  -0.212   0.875  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.656   0.615  -1.565  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.832  -1.474   0.486  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.128  -1.001  -0.486  1.00  0.00           H  
HETATM   21  H11 UNL     1       3.144   0.571   2.211  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    4
CONECT    4    5   14   15
CONECT    5    6   16   17
CONECT    6    7    8   18
CONECT    7   19   20
CONECT    8    9    9   10
CONECT   10   21
END
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SMILES for HMDB0060257 (Selenomethionine se-oxide)

C[Se](=O)CCC(N)C(O)=O
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INCHI for HMDB0060257 (Selenomethionine se-oxide)

InChI=1S/C5H11NO3Se/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H11NO3Se
Average Molecular Weight212.11
Monoisotopic Molecular Weight212.990415051
IUPAC Name2-amino-4-methaneseleninylbutanoic acid
Traditional Nameselenomethionine se-oxide
CAS Registry NumberNot Available
SMILES
C[Se](=O)CCC(N)C(O)=O
InChI Identifier
InChI=1S/C5H11NO3Se/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChI KeyKGXZPWNBFWCDRF-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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Fatty acid
  • Amino acid
  • Selenoxide group
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Selenoether
  • Seleninyl compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organoselenium compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility105 g/LALOGPS
logP-2.9ALOGPS
logP-4ChemAxon
logS-0.31ALOGPS
pKa (Strongest Acidic)1.6ChemAxon
pKa (Strongest Basic)9.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity44.74 m³·mol⁻¹ChemAxon
Polarizability16.2 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]+134.37430932474
DeepCCS[M-H]-130.54630932474
DeepCCS[M-2H]-167.73930932474
DeepCCS[M+Na]+143.14930932474
AllCCS[M+H]+140.232859911
AllCCS[M+H-H2O]+136.832859911
AllCCS[M+NH4]+143.432859911
AllCCS[M+Na]+144.432859911
AllCCS[M-H]-145.132859911
AllCCS[M+Na-2H]-147.432859911
AllCCS[M+HCOO]-149.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Selenomethionine se-oxideC[Se](=O)CCC(N)C(O)=O2425.7Standard polar33892256
Selenomethionine se-oxideC[Se](=O)CCC(N)C(O)=O1491.5Standard non polar33892256
Selenomethionine se-oxideC[Se](=O)CCC(N)C(O)=O1806.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Selenomethionine se-oxide,1TMS,isomer #1C[Se](=O)CCC(N)C(=O)O[Si](C)(C)C1604.5Semi standard non polar33892256
Selenomethionine se-oxide,1TMS,isomer #2C[Se](=O)CCC(N[Si](C)(C)C)C(=O)O1643.0Semi standard non polar33892256
Selenomethionine se-oxide,2TMS,isomer #1C[Se](=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1691.3Semi standard non polar33892256
Selenomethionine se-oxide,2TMS,isomer #1C[Se](=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1566.3Standard non polar33892256
Selenomethionine se-oxide,2TMS,isomer #1C[Se](=O)CCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1747.7Standard polar33892256
Selenomethionine se-oxide,2TMS,isomer #2C[Se](=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1795.6Semi standard non polar33892256
Selenomethionine se-oxide,2TMS,isomer #2C[Se](=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1631.2Standard non polar33892256
Selenomethionine se-oxide,2TMS,isomer #2C[Se](=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1943.6Standard polar33892256
Selenomethionine se-oxide,3TMS,isomer #1C[Se](=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1846.5Semi standard non polar33892256
Selenomethionine se-oxide,3TMS,isomer #1C[Se](=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1678.0Standard non polar33892256
Selenomethionine se-oxide,3TMS,isomer #1C[Se](=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1703.3Standard polar33892256
Selenomethionine se-oxide,1TBDMS,isomer #1C[Se](=O)CCC(N)C(=O)O[Si](C)(C)C(C)(C)C1850.5Semi standard non polar33892256
Selenomethionine se-oxide,1TBDMS,isomer #2C[Se](=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O1890.2Semi standard non polar33892256
Selenomethionine se-oxide,2TBDMS,isomer #1C[Se](=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2138.4Semi standard non polar33892256
Selenomethionine se-oxide,2TBDMS,isomer #1C[Se](=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2011.6Standard non polar33892256
Selenomethionine se-oxide,2TBDMS,isomer #1C[Se](=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1989.2Standard polar33892256
Selenomethionine se-oxide,2TBDMS,isomer #2C[Se](=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2235.7Semi standard non polar33892256
Selenomethionine se-oxide,2TBDMS,isomer #2C[Se](=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2054.1Standard non polar33892256
Selenomethionine se-oxide,2TBDMS,isomer #2C[Se](=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2091.6Standard polar33892256
Selenomethionine se-oxide,3TBDMS,isomer #1C[Se](=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2501.5Semi standard non polar33892256
Selenomethionine se-oxide,3TBDMS,isomer #1C[Se](=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2314.6Standard non polar33892256
Selenomethionine se-oxide,3TBDMS,isomer #1C[Se](=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2069.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Selenomethionine se-oxide GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fr-3900000000-b1082eb031a01348d57c2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Selenomethionine se-oxide GC-MS (1 TMS) - 70eV, Positivesplash10-0301-6900000000-81828566f981623d6b2d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Selenomethionine se-oxide 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 - Selenomethionine se-oxide 10V, Positive-QTOFsplash10-03xr-2690000000-87ddddb9b482e0663a982017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenomethionine se-oxide 20V, Positive-QTOFsplash10-02ta-0920000000-7a29e970210f761a7ee22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenomethionine se-oxide 40V, Positive-QTOFsplash10-000i-4900000000-6d7db3ed47ddd918e8a72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenomethionine se-oxide 10V, Negative-QTOFsplash10-03dj-0910000000-d2885e2f35e98ec343052017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenomethionine se-oxide 20V, Negative-QTOFsplash10-0jbl-9610000000-62d2d7c526190640492f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenomethionine se-oxide 40V, Negative-QTOFsplash10-0ab9-8900000000-3654ec8219bae8e011172017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenomethionine se-oxide 10V, Positive-QTOFsplash10-03dj-2790000000-ba76fb9f942bc604a37f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenomethionine se-oxide 20V, Positive-QTOFsplash10-0ab9-9400000000-dc870b5e2241035e938a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenomethionine se-oxide 40V, Positive-QTOFsplash10-0a4i-9400000000-ea347dab8d73ea889e682021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenomethionine se-oxide 10V, Negative-QTOFsplash10-03di-0900000000-0260e414a07904fb28412021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenomethionine se-oxide 20V, Negative-QTOFsplash10-03di-0900000000-0260e414a07904fb28412021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenomethionine se-oxide 40V, Negative-QTOFsplash10-0a4i-0900000000-b72ba70a90a0c6a170572021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440767
PDB IDNot Available
ChEBI IDNot Available
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. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]