Structure Database (LMSD)

OH O OH O
Common Name
5S-HpEPE
Systematic Name
5S-hydroperoxy-6E,8Z,11Z,14Z,17Z-eicosapentaenoic acid
Synonyms
LM ID
LMFA03070001
Formula
C20H30O4
Exact Mass
Calculate m/z
334.21441
Sum Composition
FA 20:5;O2
Status
Active
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Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Hydroxy/hydroperoxyeicosapentaenoic acids [FA0307]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
NKXYOIJDQPQELO-GHWNLOBHSA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h3-4,6-7,9-10,12-14,16,19,23H,2,5,8,11,15,17-18H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m1/s1
SMILES (Click to copy)
C(O)(=O)CCC[C@H](OO)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC

References

Other Databases

CHEBI ID
165271
LIPIDBANK ID
DFA8148
PubChem CID
5283184

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 373.88
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.92
Molar Refractivity 99.21

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Created at
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Updated at
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