LTA4   

GtoPdb Ligand ID: 5214

Synonyms: leukotriene A4
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 13
Topological polar surface area 49.83
Molecular weight 318.22
XLogP 6.28
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CCCCCC=CCC=CC=CC=CC1OC1CCCC(=O)O
Isomeric SMILES CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)O
InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1
InChI Key UFPQIRYSPUYQHK-WAQVJNLQSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraen-1-yl]oxiran-2-yl]butanoic acid
Synonyms
leukotriene A4
Database Links
CAS Registry No. 72059-45-1
ChEBI CHEBI:15651
ChEMBL Ligand CHEMBL69439
GtoPdb PubChem SID 178101899
PubChem CID 5280383
RCSB PDB Ligand DJ3
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Wikipedia LTA4