Basic information
- Standard SMILES
CCCCC/C=C\C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC(=O)O- InChIKey
UFPQIRYSPUYQHK-WAQVJNLQSA-N- Molecular formula
- C20H30O3
- Average molar mass
- 318.4 g/mol
- Monoisotopic mass
- 318.21949481
Names & identifiers
- Preferred name
- Leukotriene A4
- IUPAC
- 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoic acid
- English name
- 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoic acid
- Molecular formula
- C20H30O3
- Molecular weight
- 318.45
Names & synonyms
Leukotriene A4LTA4Leukotriene A72059-45-15S,6S-epoxy-7E,9E,11Z,14Z-eicosatetraenoic acid7Y7MPZ6563CHEBI:15651DTXSID40903945(5S,6S,7E,9E,11Z,14Z)-5,6-Epoxyicosa-7,9,11,14-tetraenoate(7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyeicosa-7,9,11,14-tetraenoic acid(7E,9E,11Z,14Z)-(5S,6S)-5,6-Epoxyicosa-7,9,11,14-tetraenoate4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraen-1-yl]oxiran-2-yl]butanoic acid
Show more names
(2S)-3α-[(1E,3E,5Z,8Z)-1,3,5,8-Tetradecatetrenyl]oxirane-2β-butyric acid(2S)-3α-[(1E,3E,5Z,8Z)-1,3,5,8-Tetradecatetraenyl]oxirane-2β-butyric acid2-Oxiranebutanoic acid, 3-(1E,3E,5Z,8Z)-1,3,5,8-tetradecatetraen-1-yl-, (2S,3S)-
Oxiranebutanoic acid, 3-(1,3,5,8-tetradecatetraenyl)-, (2S-(2alpha,3beta(1E,3Z,5Z,8Z)))-Leukotrienes ALeukotriene A 4Leukotriene A-44-[(2S,3S)-3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoic acid4-{(2S,3S)-3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraen-1-yl]oxiran-2-yl}butanoic acid4-((2S,3S)-3-((1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraen-1-yl)oxiran-2-yl)butanoic acid4-((2S,3S)-3-((1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraenyl)oxiran-2-yl)butanoic acid
Database identifiers
- CAS
72059-45-1- PubChem CID
- 5280383
- DTXSID
DTXSID40903945- ChEMBL
CHEMBL69439- ChEBI
CHEBI:15651- UNII
- 7Y7MPZ6563
- Nikkaji
- J138.393K
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 49.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 13
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 432
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 28 · 28-32°
- alpha
- 25 · D25 -27° (hexane)
- FDA UNII
- 7 Y7MPZ6563 · 7Y7MPZ6563
Chemistry & industry
Pharmacology
Tissue LocationsEpidermis
Cellular LocationsCytoplasm；Endoplasmic reticulum；Extracellular；Membrane
Metabolite Pathways
Acetaminophen Action Pathway；Acetylsalicylic Acid Action Pathway；Antipyrine Action Pathway；Antrafenine Action Pathway；Arachidonic Acid Metabolism；Bromfenac Action Pathway；Carprofen Action Pathway；Celecoxib Action Pathway；Diclofenac Action Pathway；Diflunisal Action Pathway；Total 41 pathways, visit the HMDB page for details
Additional notes
DefinitionChEBI: A leukotriene that is the (5S,6S)-epoxy derivative of (7E,9E,11Z,14Z)-icosa-7,9,11,14-tetraenoic acid.
Related reactions
10 records
Linked notes
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