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Human Metabolome Database Version 2.5

 

Showing metabocard for Selenocystine (HMDB04122)

Legend: metabolite field enzyme field

Version 2.5
Creation Date 2006-08-13 12:37:22
Update Date 2010-04-21 12:09:57
Accession Number HMDB04122
Secondary Accession Numbers Not Available
Common Name Selenocystine
Description Selenocystine is a substrate for glutathione peroxidase 1.
Synonyms
  1. 3,3'-Diselenobisalanine
  2. 3,3'-Diselenodialanine
  3. D,L-Selenocystine
  4. DL-Selenocystine
  5. Selenium cystine
  6. Seleno-DL-cystine
Chemical IUPAC Name 2-amino-3-(2-amino-2-carboxy-ethyl)selanylselanyl-propanoic acid
Chemical Formula C6H12N2O4Se2
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Amino acids and Amino Acid conjugates
Class
  • Amino Acids
Sub Class
  • NA
Family
  • Mammalian Metabolite
Species
  • primary amine
  • primary aliphatic amine (alkylamine)
  • carboxylic acid
  • alpha-aminoacid
Biofunction
  • Protein synthesis, amino acid biosynthesis
Application
—
Source
  • Endogenous
Average Molecular Weight 334.091
Monoisotopic Molecular Weight 335.912750
Isomeric SMILES NC(C[Se][Se]CC(N)C(O)=O)C(O)=O
Canonical SMILES NC(C[Se][Se]CC(N)C(O)=O)C(O)=O
KEGG Compound ID C05704 Link Image
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB04122 Link Image
Metagene Link HMDB04122 Link Image
METLIN ID 7020 Link Image
PubChem Compound 15104 Link Image
PubChem Substance 8161322 Link Image
ChEBI ID Not Available
CAS Registry Number 1464-43-3
InChI Identifier InChI=1/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)
Synthesis Reference Not Available
Melting Point (Experimental) Not Available
Experimental Water Solubility 0.2 mg/mL at 25 oC [BEILSTEIN] Source: PhysProp
Predicted Water Solubility 50.7 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge 0
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity -3.93 [Predicted by ALOGPS]; -6.88 [MEYLAN,WM & HOWARD,PH (1995)] Calculated using ALOGPS
Material Safety Data Sheet (MSDS)
MOL File Show
SDF File Show
PDB File Show
2D Structure
3D Structure
Experimental PDB ID Not Available
Experimental 1H NMR Spectrum Download Spectrum
Download FID (Bruker)
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Experimental 13C NMR Spectrum Not Available
Experimental 13C HSQC Spectrum Download Spectrum
Download FID (Bruker)
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Predicted 1H NMR Spectrum Show Image
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Predicted 13C NMR Spectrum Show Image
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Mass Spectrum
Low Energy
Download File
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Medium Energy
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High Energy
Download File
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Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location
  • Cytoplasm (Predicted from LogP)
Biofluid Location
  • Blood
Tissue Location Not Available
Concentrations (Normal)
Biofluid Blood
Value 0.074 (0.074-0.090) uM
Age Adult:>18 yrs old
Sex Both
Patient information Normal
Comments Not Available
References
  • Michalke B: Selenium speciation in human serum of cystic fibrosis patients compared to serum from healthy persons. J Chromatogr A. 2004 Nov 26;1058(1-2):203-8. [PubMed Link Image]
Concentrations (Abnormal) Not Available
Associated Disorders Not Available
OMIM ID Not Available
Pathways
Name SMPDB Link KEGG Link
Selenoamino Acid Metabolism SMP00029 Link Image map00450 Link Image
General References
  1. Dorea JG: Selenium and breast-feeding. Br J Nutr. 2002 Nov;88(5):443-61. [PubMed Link Image]