Showing metabocard for Selenohomocysteine (MMDBc0030226)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:59:07 UTC
Update Date2024-04-30 19:44:57 UTC
Metabolite IDMMDBc0030226
Metabolite Identification
Common NameSelenohomocysteine
DescriptionSelenohomocysteine is the precursor of selenocysteine, which is synthesized by catalysis of cystathionine beta-synthase (EC 4.2.1.22) and cystathionine gamma-lyase (EC 4.4.1.1). Selenohomocysteine (lactone) has been found to be a competitive and irreversible inhibitor of lysyl oxidase. L-selenohomocysteine also can serve as a substituent donor in the beta-replacement reaction to yield selenocystathionine. (PMID: 10609891 , 9405445 , 6456763 , 3338973 )
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb4ccafb50>


  Mrv0541 02231219532D          

  8  7  0  0  0  0            999 V2000
   22.8423   -9.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1243   -9.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5534   -9.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8423  -10.5528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4096   -9.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2679   -9.7283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5534   -8.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6916   -9.3161    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  0  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 #<Metabolite:0x00007fdb4ccafb50>

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3D SDF for #<Metabolite:0x00007fdb4ccafb50>

  Mrv0541 02231219532D          

  8  7  0  0  0  0            999 V2000
   22.8423   -9.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1243   -9.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5534   -9.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8423  -10.5528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4096   -9.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2679   -9.7283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5534   -8.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6916   -9.3161    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  0  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>
MMDBc0030226

> <DATABASE_NAME>
MIME

> <SMILES>
NC(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)

> <INCHI_KEY>
RCWCGLALNCIQNM-UHFFFAOYSA-N

> <FORMULA>
C4H9NO2Se

> <MOLECULAR_WEIGHT>
182.08

> <EXACT_MASS>
182.979850365

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.775549215069422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.07

> <JCHEM_LOGP>
-3.8710534862989934

> <ALOGPS_LOGS>
0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4073907022027106

> <JCHEM_PKA_STRONGEST_BASIC>
9.502587437182541

> <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>
2-amino-4-selanylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb4ccafb50>
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PDB for #<Metabolite:0x00007fdb4ccafb50>
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      42.639 -18.159   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      41.299 -17.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      43.966 -17.390   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      42.639 -19.699   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      39.965 -18.159   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      45.300 -18.159   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      43.966 -15.851   0.000  0.00  0.00           O+0
HETATM    8 Se   UNK     0      38.624 -17.390   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 #<Metabolite:0x00007fdb4ccafb50>
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SMILES for #<Metabolite:0x00007fdb4ccafb50>
NC(CC[SeH])C(O)=O
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INCHI for #<Metabolite:0x00007fdb4ccafb50>
InChI=1S/C4H9NO2Se/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
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Synonyms
ValueSource
2-Amino-4-selanyl-butanoateHMDB
2-Amino-4-selanyl-butanoic acidHMDB
Se-selenocysteineHMDB
Molecular FormulaC4H9NO2Se
Average Mass182.08
Monoisotopic Mass182.979850365
IUPAC Name2-amino-4-selanylbutanoic acid
Traditional Name2-amino-4-selanylbutanoic acid
CAS Registry Number29412-93-9
SMILES
NC(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)
InChI KeyRCWCGLALNCIQNM-UHFFFAOYSA-N