MiMeDB: Showing metabocard for Selenocystathionine (MMDBc0029826)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:43:18 UTC

Update Date

2024-04-30 19:42:31 UTC

Metabolite ID

MMDBc0029826

Metabolite Identification

Common Name

Selenocystathionine

Description

Selenocystathionine is formed from selenohomocysteine by the enzyme cystathionine beta-synthase (EC 4.2.1.22), as a by-product of cystathionine synthesis. It is an intermediate in selenoamine acid metabolism.

Structure

MOL SDF PDB SMILES InChI

  Mrv0541 02231220382D          

 14 13  0  0  0  0            999 V2000
   17.3500   -6.2242    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   19.4934   -4.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7789   -2.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9211   -8.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066   -7.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3500   -3.7494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3500   -7.8743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0645   -4.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0645   -4.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3500   -5.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6357   -6.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6357   -7.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7789   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9211   -7.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029826

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)

> <INCHI_KEY>
ZNWYDQPOUQRDLY-UHFFFAOYSA-N

> <FORMULA>
C7H14N2O4Se

> <MOLECULAR_WEIGHT>
269.16

> <EXACT_MASS>
270.011878774

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.049926594881462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(2-amino-2-carboxyethyl)selanyl]butanoic acid

> <ALOGPS_LOGP>
-3.99

> <JCHEM_LOGP>
-7.430536159693446

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.9009368083323284

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1989938422458568

> <JCHEM_PKA_STRONGEST_BASIC>
9.535051728649085

> <JCHEM_POLAR_SURFACE_AREA>
126.63999999999999

> <JCHEM_REFRACTIVITY>
56.89030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
selenocystathionine

> <JCHEM_VEBER_RULE>
0

$$$$

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 Se   UNK     0      32.387 -11.619   0.000  0.00  0.00          Se+0
HETATM    2  O   UNK     0      36.388  -7.769   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      35.054  -5.459   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      29.719 -16.239   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      28.386 -13.929   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      32.387  -6.999   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      32.387 -14.699   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      33.720  -9.309   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.720  -7.769   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.387 -10.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.053 -12.389   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.053 -13.929   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.054  -6.999   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.719 -14.699   0.000  0.00  0.00           C+0
CONECT    1   10   11                                                       
CONECT    2   13                                                            
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5   14                                                            
CONECT    6    9                                                            
CONECT    7   12                                                            
CONECT    8    9   10                                                       
CONECT    9    6    8   13                                                  
CONECT   10    1    8                                                       
CONECT   11    1   12                                                       
CONECT   12    7   11   14                                                  
CONECT   13    2    3    9                                                  
CONECT   14    4    5   12                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

Synonyms

Value	Source
2-Amino-4-[(2-amino-2-carboxyethyl)selanyl]butyric acid	ChEBI
Selenocystathionines	ChEBI
2-Amino-4-[(2-amino-2-carboxyethyl)selanyl]butyrate	Generator
2-Amino-4-((2-amino-2-carboxyethyl)seleno)-butanoate	HMDB
2-Amino-4-((2-amino-2-carboxyethyl)seleno)-butanoic acid	HMDB
2-Amino-4-((2-amino-2-carboxyethyl)seleno)butanoate	HMDB
2-Amino-4-((2-amino-2-carboxyethyl)seleno)butanoic acid	HMDB
SeCysta	HMDB

Molecular Formula

C₇H₁₄N₂O₄Se

Average Mass

269.16

Monoisotopic Mass

270.011878774

IUPAC Name

2-amino-4-[(2-amino-2-carboxyethyl)selanyl]butanoic acid

Traditional Name

selenocystathionine

CAS Registry Number

2196-58-9

SMILES

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

InChI Identifier

InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)

InChI Key

ZNWYDQPOUQRDLY-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Physical Properties

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9420000000-a9e99a8fd86be0c5402a	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-006w-9610000000-67eb14a8bbb4d03ea463	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00fr-2290000000-f2bec65ba3fa54257a2a	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1490000000-c8e7ba1b974d80ad06fd	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ba-4900000000-44733d945ca0a2123bdd	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0910000000-949e30f57858894ebee4	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uy0-5980000000-44fdd01e4d44e8a390bd	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9600000000-a128c15c6924127ebb1b	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for Selenocystathionine (MMDBc0029826)

MOL for #<Metabolite:0x000055b2ea91cc18>

3D MOL for #<Metabolite:0x000055b2ea91cc18>

3D SDF for #<Metabolite:0x000055b2ea91cc18>

3D-SDF for #<Metabolite:0x000055b2ea91cc18>

PDB for #<Metabolite:0x000055b2ea91cc18>

3D PDB for #<Metabolite:0x000055b2ea91cc18>

SMILES for #<Metabolite:0x000055b2ea91cc18>

INCHI for #<Metabolite:0x000055b2ea91cc18>

Structure for #<Metabolite:0x000055b2ea91cc18>

3D Structure for #<Metabolite:0x000055b2ea91cc18>