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Showing metabocard for Selenohomocysteine (HMDB0004119)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (5) Show 5 proteinsXML
enzymes (5) Show 5 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-08-13 11:34:05 UTC
Update Date2023-02-21 17:16:56 UTC
HMDB IDHMDB0004119
Secondary Accession Numbers
  • HMDB04119
Metabolite Identification
Common NameSelenohomocysteine
DescriptionSelenohomocysteine (CAS: 29412-93-9) is the precursor of selenocysteine, which is synthesized by the catalysis of cystathionine beta-synthase (EC 4.2.1.22) and cystathionine gamma-lyase (EC 4.4.1.1) in mammalian systems (both enzymes require pyridoxal phosphate). Selenohomocysteine (lactone) has been found to be a competitive and irreversible inhibitor of lysyl oxidase; this may relate to the development of connective tissue defects seen in homocystinuria. L-Selenohomocysteine also can serve as a substituent donor in the beta-replacement reaction to yield selenocystathionine (PMID: 10609891 , 9405445 , 6456763 , 3338973 ).
Structure
Data?1676999816
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004119 (Selenohomocysteine)

 
  Mrv1652309042000302D          

  8  7  0  0  1  0            999 V2000
   31.2511  -25.1991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.9622  -24.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4982  -24.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2511  -26.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6733  -25.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7871  -25.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4982  -23.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262  -24.7808    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
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3D MOL for HMDB0004119 (Selenohomocysteine)

HMDB0004119
     RDKit          3D
Selenohomocysteine
 17 16  0  0  0  0  0  0  0  0999 V2000
    1.0953   -1.1548    0.5970 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -0.5663   -0.5751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8887   -0.7366   -0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -0.1240    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    1.7575    0.5898 Se  0  0  0  0  0  2  0  0  0  0  0  0
    1.0145    0.8511   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    1.5753   -1.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3918    0.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -1.5705    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948   -0.9152    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663   -1.1011   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -1.8244   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -0.3410   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584   -0.2854    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -0.6389    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    2.1290    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994    1.5535    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  6
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  8 17  1  0
M  END
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3D SDF for HMDB0004119 (Selenohomocysteine)

 
  Mrv1652309042000302D          

  8  7  0  0  1  0            999 V2000
   31.2511  -25.1991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.9622  -24.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4982  -24.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2511  -26.0357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6733  -25.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7871  -25.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4982  -23.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4262  -24.7808    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004119

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CC[SeH])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2Se/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1

> <INCHI_KEY>
RCWCGLALNCIQNM-VKHMYHEASA-N

> <FORMULA>
C4H9NO2Se

> <MOLECULAR_WEIGHT>
182.092

> <EXACT_MASS>
182.979851

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.663330212350402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-selanylbutanoic acid

> <ALOGPS_LOGP>
-3.07

> <JCHEM_LOGP>
-3.8710500043959426

> <ALOGPS_LOGS>
0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.279399840528317

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.407390701390531

> <JCHEM_PKA_STRONGEST_BASIC>
9.413362639466056

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
38.158300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-selanylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0004119 (Selenohomocysteine)

HMDB0004119
     RDKit          3D
Selenohomocysteine
 17 16  0  0  0  0  0  0  0  0999 V2000
    1.0953   -1.1548    0.5970 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990   -0.5663   -0.5751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8887   -0.7366   -0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -0.1240    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    1.7575    0.5898 Se  0  0  0  0  0  2  0  0  0  0  0  0
    1.0145    0.8511   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    1.5753   -1.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3918    0.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -1.5705    0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948   -0.9152    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663   -1.1011   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -1.8244   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -0.3410   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7584   -0.2854    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -0.6389    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    2.1290    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994    1.5535    0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  6
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  8 17  1  0
M  END
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PDB for HMDB0004119 (Selenohomocysteine)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      58.335 -47.038   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      59.663 -46.257   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      56.930 -46.257   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      58.335 -48.600   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      60.990 -47.038   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      55.603 -47.038   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      56.930 -44.696   0.000  0.00  0.00           O+0
HETATM    8 Se   UNK     0      62.396 -46.257   0.000  0.00  0.00          Se+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6    7                                                  
CONECT    4    1                                                            
CONECT    5    2    8                                                       
CONECT    6    3                                                            
CONECT    7    3                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0004119 (Selenohomocysteine)

COMPND    HMDB0004119
HETATM    1  N1  UNL     1       1.095  -1.155   0.597  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.599  -0.566  -0.575  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.889  -0.737  -0.746  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.674  -0.124   0.383  1.00  0.00           C  
HETATM    5 SE1  UNL     1      -1.396   1.758   0.590  1.00  0.00          SE  
HETATM    6  C4  UNL     1       1.015   0.851  -0.715  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.691   1.575  -1.680  1.00  0.00           O  
HETATM    8  O2  UNL     1       1.807   1.392   0.287  1.00  0.00           O  
HETATM    9  H1  UNL     1       2.031  -1.571   0.572  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.695  -0.915   1.487  1.00  0.00           H  
HETATM   11  H3  UNL     1       1.066  -1.101  -1.455  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.102  -1.824  -0.743  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.204  -0.341  -1.719  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.758  -0.285   0.128  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.512  -0.639   1.342  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.262   2.129   2.072  1.00  0.00           H  
HETATM   17  H9  UNL     1       2.799   1.554   0.176  1.00  0.00           H  
CONECT    1    2    9   10
CONECT    2    3    6   11
CONECT    3    4   12   13
CONECT    4    5   14   15
CONECT    5   16
CONECT    6    7    7    8
CONECT    8   17
END
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SMILES for HMDB0004119 (Selenohomocysteine)

N[C@@H](CC[SeH])C(O)=O
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INCHI for HMDB0004119 (Selenohomocysteine)

InChI=1S/C4H9NO2Se/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Seleno-L-homocysteineChEBI
(2S)-2-Amino-4-selanylbutanoic acidHMDB
(2S)-2-Amino-4-selenylbutanoic acidHMDB
2-Amino-4-selenobutanoic acidHMDB
L-SelenohomocysteineHMDB
SelenohomocysteineChEBI
Chemical FormulaC4H9NO2Se
Average Molecular Weight182.092
Monoisotopic Molecular Weight182.979851
IUPAC Name(2S)-2-amino-4-selanylbutanoic acid
Traditional Name(2S)-2-amino-4-selanylbutanoic acid
CAS Registry Number29475-60-3
SMILES
N[C@@H](CC[SeH])C(O)=O
InChI Identifier
InChI=1S/C4H9NO2Se/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
InChI KeyRCWCGLALNCIQNM-VKHMYHEASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Fatty acid
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Selenol
  • Primary amine
  • Organoselenium compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Route of exposureSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
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 Solubility210 g/LALOGPS
logP-3.1ALOGPS
logP-3.9ChemAxon
logS0.06ALOGPS
pKa (Strongest Acidic)1.41ChemAxon
pKa (Strongest Basic)9.41ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.16 m³·mol⁻¹ChemAxon
Polarizability12.66 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]+126.64830932474
DeepCCS[M-H]-122.92330932474
DeepCCS[M-2H]-160.19730932474
DeepCCS[M+Na]+135.43430932474
AllCCS[M+H]+138.832859911
AllCCS[M+H-H2O]+135.032859911
AllCCS[M+NH4]+142.432859911
AllCCS[M+Na]+143.532859911
AllCCS[M-H]-139.832859911
AllCCS[M+Na-2H]-143.232859911
AllCCS[M+HCOO]-146.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid395.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid471.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid330.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid47.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid206.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid70.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid288.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid228.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)826.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid579.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid38.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid667.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid202.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid275.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate719.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA525.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water452.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SelenohomocysteineN[C@@H](CC[SeH])C(O)=O1904.0Standard polar33892256
SelenohomocysteineN[C@@H](CC[SeH])C(O)=O1300.9Standard non polar33892256
SelenohomocysteineN[C@@H](CC[SeH])C(O)=O2122.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Selenohomocysteine,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CC[SeH]1417.6Semi standard non polar33892256
Selenohomocysteine,1TMS,isomer #2C[Si](C)(C)N[C@@H](CC[SeH])C(=O)O1501.1Semi standard non polar33892256
Selenohomocysteine,2TMS,isomer #1C[Si](C)(C)N[C@@H](CC[SeH])C(=O)O[Si](C)(C)C1529.5Semi standard non polar33892256
Selenohomocysteine,2TMS,isomer #1C[Si](C)(C)N[C@@H](CC[SeH])C(=O)O[Si](C)(C)C1400.9Standard non polar33892256
Selenohomocysteine,2TMS,isomer #1C[Si](C)(C)N[C@@H](CC[SeH])C(=O)O[Si](C)(C)C1496.6Standard polar33892256
Selenohomocysteine,2TMS,isomer #2C[Si](C)(C)N([C@@H](CC[SeH])C(=O)O)[Si](C)(C)C1646.1Semi standard non polar33892256
Selenohomocysteine,2TMS,isomer #2C[Si](C)(C)N([C@@H](CC[SeH])C(=O)O)[Si](C)(C)C1450.7Standard non polar33892256
Selenohomocysteine,2TMS,isomer #2C[Si](C)(C)N([C@@H](CC[SeH])C(=O)O)[Si](C)(C)C1666.4Standard polar33892256
Selenohomocysteine,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC[SeH])N([Si](C)(C)C)[Si](C)(C)C1694.6Semi standard non polar33892256
Selenohomocysteine,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC[SeH])N([Si](C)(C)C)[Si](C)(C)C1521.3Standard non polar33892256
Selenohomocysteine,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC[SeH])N([Si](C)(C)C)[Si](C)(C)C1463.6Standard polar33892256
Selenohomocysteine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC[SeH]1661.1Semi standard non polar33892256
Selenohomocysteine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC[SeH])C(=O)O1756.4Semi standard non polar33892256
Selenohomocysteine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC[SeH])C(=O)O[Si](C)(C)C(C)(C)C2014.4Semi standard non polar33892256
Selenohomocysteine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC[SeH])C(=O)O[Si](C)(C)C(C)(C)C1808.8Standard non polar33892256
Selenohomocysteine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC[SeH])C(=O)O[Si](C)(C)C(C)(C)C1759.4Standard polar33892256
Selenohomocysteine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N([C@@H](CC[SeH])C(=O)O)[Si](C)(C)C(C)(C)C2101.1Semi standard non polar33892256
Selenohomocysteine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N([C@@H](CC[SeH])C(=O)O)[Si](C)(C)C(C)(C)C1851.0Standard non polar33892256
Selenohomocysteine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N([C@@H](CC[SeH])C(=O)O)[Si](C)(C)C(C)(C)C1842.5Standard polar33892256
Selenohomocysteine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC[SeH])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2365.7Semi standard non polar33892256
Selenohomocysteine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC[SeH])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2114.9Standard non polar33892256
Selenohomocysteine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC[SeH])N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1866.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Selenohomocysteine GC-MS (1 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Selenohomocysteine GC-MS (1 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Selenohomocysteine GC-MS (2 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Selenohomocysteine GC-MS (2 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Selenohomocysteine GC-MS (3 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Selenohomocysteine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Selenohomocysteine 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 - Selenohomocysteine 10V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenohomocysteine 20V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenohomocysteine 40V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenohomocysteine 10V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenohomocysteine 20V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenohomocysteine 40V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenohomocysteine 10V, Positive-QTOFsplash10-001r-0900000000-318a72e0640a3bf0c6212021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenohomocysteine 20V, Positive-QTOFsplash10-052r-4900000000-96055a094d8a50c4f6b62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenohomocysteine 40V, Positive-QTOFsplash10-0a4i-9200000000-5dc39097afe4e4bed1352021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenohomocysteine 10V, Negative-QTOFsplash10-001i-0900000000-0c45ce9a6badcd1b332d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenohomocysteine 20V, Negative-QTOFsplash10-001i-0900000000-c45bdeb4f1096aae7a042021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Selenohomocysteine 40V, Negative-QTOFsplash10-005c-3900000000-af999ad987893e7056d32021-09-24Wishart 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

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB023315
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC05698
BioCyc IDSELENOHOMOCYSTEINE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound49787004
PDB IDNot Available
ChEBI ID9096
Food Biomarker OntologyNot Available
VMH IDSELHCYS
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]
  2. Soda K, Oikawa T, Esaki N: Vitamin B6 enzymes participating in selenium amino acid metabolism. Biofactors. 1999;10(2-3):257-62. [PubMed:10609891 ]
  3. Liu G, Nellaiappan K, Kagan HM: Irreversible inhibition of lysyl oxidase by homocysteine thiolactone and its selenium and oxygen analogues. Implications for homocystinuria. J Biol Chem. 1997 Dec 19;272(51):32370-7. [PubMed:9405445 ]
  4. Esaki N, Seraneeprakarn V, Tanaka H, Soda K: Purification and characterization of Clostridium sticklandii D-selenocystine alpha, beta-lyase. J Bacteriol. 1988 Feb;170(2):751-6. [PubMed:3338973 ]

Enzymes

Enzyme Details
1. Methionine synthase
General function:
Involved in cobalamin binding
Specific function:
Catalyzes the transfer of a methyl group from methyl-cobalamin to homocysteine, yielding enzyme-bound cob(I)alamin and methionine. Subsequently, remethylates the cofactor using methyltetrahydrofolate (By similarity).
Gene Name:
MTR
Uniprot ID:
Q99707
Molecular weight:
140525.91
Reactions
Selenohomocysteine + 5-Methyltetrahydropteroyltri-L-glutamic acid → Selenomethionine + Tetrahydropteroyltri-L-glutamic aciddetails
Enzyme Details
2. Putative adenosylhomocysteinase 3
General function:
Involved in adenosylhomocysteinase activity
Specific function:
Not Available
Gene Name:
AHCYL2
Uniprot ID:
Q96HN2
Molecular weight:
66592.445
Reactions
Se-Adenosylselenohomocysteine + Water → Adenosine + Selenohomocysteinedetails
Enzyme Details
3. Adenosylhomocysteinase
General function:
Involved in adenosylhomocysteinase activity
Specific function:
Adenosylhomocysteine is a competitive inhibitor of S-adenosyl-L-methionine-dependent methyl transferase reactions; therefore adenosylhomocysteinase may play a key role in the control of methylations via regulation of the intracellular concentration of adenosylhomocysteine.
Gene Name:
AHCY
Uniprot ID:
P23526
Molecular weight:
47715.715
Reactions
Se-Adenosylselenohomocysteine + Water → Adenosine + Selenohomocysteinedetails
Enzyme Details
4. Putative adenosylhomocysteinase 2
General function:
Involved in adenosylhomocysteinase activity
Specific function:
Not Available
Gene Name:
AHCYL1
Uniprot ID:
O43865
Molecular weight:
53753.0
Reactions
Se-Adenosylselenohomocysteine + Water → Adenosine + Selenohomocysteinedetails
Enzyme Details
5. Cystathionine beta-synthase
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
Serine + Selenohomocysteine → Selenocystathionine + Waterdetails