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Human Metabolome Database Version 2.5

 

Showing metabocard for 5-KETE (HMDB10217)

Legend: metabolite field enzyme field

Version 2.5
Creation Date 2008-09-15 10:55:13
Update Date 2009-05-05 21:06:14
Accession Number HMDB10217
Secondary Accession Numbers Not Available
Common Name 5-KETE
Description 5-oxo-6E,8Z,11Z,14Z-eicosatetraenoic acid (5-oxo-ETE), 5-lipoxygenase product is a potent chemoattractant for neutrophils and eosinophils. Its actions are mediated by the oxoeicosanoid (OXE) receptor, a member of the G protein-coupled receptor family.(PMID:18292294)
Synonyms
  1. 5-Keto-6,8,11,14-eicosatetraenoic acid
  2. 5-Oxo-eicosatetraenoate
  3. 5-Oxoete
  4. 5-oxo-6,8,11,14-eicosatetraenoic acid
  5. 5-Keto-6,8,11,14-eicosatetraenoate
  6. 5-Oxo-eicosatetraenoic acid
  7. 5-oxo-6,8,11,14-eicosatetraenoate
Chemical IUPAC Name (6E,8E,11E,14E)-5-oxoicosa-6,8,11,14-tetraenoic acid
Chemical Formula C20H30O3
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Fatty acids
Class
  • Eicosanoids
Sub Class
  • Oxoeicosapolyenoic acids
Family
  • Mammalian Metabolite
Species
  • ketone
  • carboxylic acid
  • alkene
Biofunction
  • Signaling
Application
—
Source
  • Endogenous
Average Molecular Weight 318.450
Monoisotopic Molecular Weight 318.219482
Isomeric SMILES CCCCCC=C/CC=C/CC=C/C=C/C(=O)CCCC(O)=O
Canonical SMILES CCCCCC=CCC=CCC=CC=CC(=O)CCCC(O)=O
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB10217 Link Image
Metagene Link HMDB10217 Link Image
METLIN ID Not Available
PubChem Compound 5353355 Link Image
PubChem Substance Not Available
ChEBI ID Not Available
CAS Registry Number 126432-17-5
InChI Identifier InChI=1/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,13-12-,16-14+
Synthesis Reference Not Available
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 6.21e-04 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge -1
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 5.85 [Predicted by ALOGPS] Calculated using ALOGPS
Material Safety Data Sheet (MSDS) Not Available
MOL File Show Link Image
SDF File Show Link Image
PDB File Show Link Image
2D Structure
3D Structure
Experimental PDB ID Not Available
Experimental 1H NMR Spectrum Not Available
Experimental 13C NMR Spectrum Not Available
Experimental 13C HSQC Spectrum Not Available
Predicted 1H NMR Spectrum Not Available
Not Available
Predicted 13C NMR Spectrum Not Available
Not Available
Mass Spectrum Not Available
Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location Not Available
Biofluid Location
  • Blood
Tissue Location Not Available
Concentrations (Normal)
Biofluid Blood
Value 0.000136 +/- 0.000018 ) uM
Age Adult:>18 yrs old
Sex N/A
Patient information Normal
Comments Oxygenated lipids were quantified by Theresa L. Pedersen and John W. Newman at the USDA Western Human Nutrition Research Center, Davis CA
References
  • Wishart DS, Knox C, Guo AC, Eisner R, Young N, Gautam B, Hau DD, Psychogios N, Dong E, Bouatra S, Mandal R, Sinelnikov I, Xia J, Jia L, Cruz JA, Lim E, Sobsey CA, Shrivastava S, Huang P, Liu P, Fang L, Peng J, Fradette R, Cheng D, Tzur D, Clements M, Lewis A, De Souza A, Zuniga A, Dawe M, Xiong Y, Clive D, Greiner R, Nazyrova A, Shaykhutdinov R, Li L, Vogel HJ, Forsythe I: HMDB: a knowledgebase for the human metabolome. Nucleic Acids Res. 2008 Oct 25. [PubMed Link Image]
Concentrations (Abnormal) Not Available
Associated Disorders Not Available
OMIM ID Not Available
Pathways
Name SMPDB Link KEGG Link
Arachidonic Acid Metabolism SMP00075 Link Image map00590 Link Image
General References Not Available