Structure Database (LMSD)

Common Name
4,5-LTA4
Systematic Name
4R,5R-epoxy-7E,9E,11Z,14Z-eicosatetraenoic acid
Synonyms
  • 4,5-Leukotriene A4
LM ID
LMFA03020034
Status
Active
Exact Mass
Calculate m/z
318.219495
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
ANXVUHHMAOYZPG-BOCYDZBOSA-N
InChi (Click to copy)
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(23-18)16-17-20(21)22/h6-7,9-14,18-19H,2-5,8,15-17H2,1H3,(H,21,22)/b7-6-,10-9-,12-11+,14-13+/t18-,19-/m1/s1
SMILES (Click to copy)
C(/C=C\CCCCC)/C=C\C=C\C=C\C[C@H]1O[C@@H]1CCC(O)=O

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 355.37
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.78
Molar Refractivity 96.49

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Created at
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Updated at
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