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Human Metabolome Database Version 3.5

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Showing metabocard for Leukotriene D5 (HMDB12994)

Record Information
Version 3.5
Creation Date 2009-07-24 18:11:16 -0600
Update Date 2013-05-13 17:05:24 -0600
HMDB ID HMDB12994
Secondary Accession Numbers None
Metabolite Identification
Common Name Leukotriene D5
Description leukotriene D5 is coverted from 5-hydroxy-6-S-glutathionyl-7,9,11,14,17-eicosapentaenoic acid (leukotriene C5) by gamma-glutamyl transpeptidase. Leukotrienes are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs) and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes) and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signaling pathways.
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. LTD(,5)
Chemical Formula C25H38N2O6S
Average Molecular Weight 494.644
Monoisotopic Molecular Weight 494.245057648
IUPAC Name (5R,6S,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-amino-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid
Traditional IUPAC Name (5R,6S,7E,9E,11Z,14Z,17Z)-6-{[(2R)-2-amino-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14,17-pentaenoic acid
CAS Registry Number Not Available
SMILES CC\C=C/C\C=C/C\C=C/C=C/C=C/[C@H](SC[C@H](N)C(=O)NCC(O)=O)[C@H](O)CCCC(O)=O
InChI Identifier InChI=1S/C25H38N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h3-4,6-7,9-13,16,20-22,28H,2,5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b4-3-,7-6-,10-9-,12-11+,16-13+/t20-,21+,22-/m0/s1
InChI Key RWLDHKGRPLNPBN-DSJHTHEWSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Amino Acids, Peptides, and Analogues
Class Peptides
Sub Class N/A
Other Descriptors
  • Aliphatic Acyclic Compounds
  • Organic Compounds
  • Thia Fatty Acids
  • Unsaturated Fatty Acids
Substituents
  • Acyclic Alkene
  • Carboxamide Group
  • Carboxylic Acid Salt
  • Dicarboxylic Acid Derivative
  • Hydroxyeicosapolyenoic Acid
  • N Acyl Alpha Amino Acid
  • N Acylglycine
  • Primary Aliphatic Amine (Alkylamine)
  • Secondary Alcohol
  • Secondary Carboxylic Acid Amide
  • Thioether
Direct Parent Peptides
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility Not Available Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 0.0028 g/L ALOGPS
LogP 0.90 ALOGPS
LogP 0.4 ChemAxon
LogS -5.25 ALOGPS
pKa (strongest acidic) 3.29 ChemAxon
pKa (strongest basic) 8.05 ChemAxon
Hydrogen Acceptor Count 7 ChemAxon
Hydrogen Donor Count 5 ChemAxon
Polar Surface Area 149.95 A2 ChemAxon
Rotatable Bond Count 19 ChemAxon
Refractivity 141.54 ChemAxon
Polarizability 54.95 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge -1 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB029238
KNApSAcK ID Not Available
Chemspider ID Not Available
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
NuGOwiki Link HMDB12994 Link_out
Metagene Link HMDB12994 Link_out
METLIN ID Not Available
PubChem Compound 53481571 Link_out
PDB ID Not Available
ChEBI ID Not Available
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Not Available
General References Not Available