(5R,6S,7E,9E,11Z,14Z)-6-{[(2S)-2-carboxy-2-acetamidoethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

Base Information

• Chemical Name: (5R,6S,7E,9E,11Z,14Z)-6-{[(2S)-2-carboxy-2-acetamidoethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• CAS No.: 80115-95-3
• Molecular Formula: C25H39NO6S
• Molecular Weight: 481.65
• Metabolomics Workbench ID: 38730
• Mol file: 80115-95-3.mol

Synonyms:(5R,6S,7E,9E,11Z,14Z)-6-{[(2S)-2-carboxy-2-acetamidoethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid;N acetyl LTE4;NAcLTE4;N-Ac-LTE4;LMFA03020079;[5S-[5R*,6S*(S*),7E,9E,11Z,14Z]]-6-[[2-(acetylamino)-2-carboxyethyl]thio]-5-hydroxy-7,9,11,14-Eicosatetraenoate;[5S-[5R*,6S*(S*),7E,9E,11Z,14Z]]-6-[[2-(acetylamino)-2-carboxyethyl]thio]-5-hydroxy-7,9,11,14-Eicosatetraenoic acid

Chemical Property of (5R,6S,7E,9E,11Z,14Z)-6-{[(2S)-2-carboxy-2-acetamidoethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

Chemical Property:

• Vapor Pressure: 2.82E-26mmHg at 25°C
• Refractive Index: 1.546
• Boiling Point: 754.5 °C at 760 mmHg
• Flash Point: 410.1 °C
• PSA: 149.23000
• Density: 1.137 g/cm³
• LogP: 4.87940
• Storage Temp.: −20°C
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 19
• Exact Mass: 481.24980914
• Heavy Atom Count: 33
• Complexity: 686

Purity/Quality:

98.5% ^*data from raw suppliers

N-Acetyl-LeukotrieneE4 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T,F
• Hazard Codes: F,T
• Statements: 11
• Safety Statements: 7-16-23-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)NC(=O)C
• Isomeric SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]([C@@H](CCCC(=O)O)O)SC[C@H](C(=O)O)NC(=O)C
• Uses: N-acetyl LTE4 is the major inactive metabolite of LTE4 found in bile. This route of metabolism is prominent in the rat, but of minor importance in humans. N-acetyl LTE4 is 100 times less potent than LTC4 as a vasoconstricting agent. In healthy human subjects urinary excretion of N-acetyl LTE4 is about 1.5 nmol/mol creatinine, which is considerably less than that of LTE4 (12 nmol/mol creatinine).