Structure Database (LMSD)

HO O OH
Common Name
9S-HEPE
Systematic Name
9S-hydroxy-5Z,7E,11Z,14Z,17Z-eicosapentaenoic acid
Synonyms
LM ID
LMFA03070004
Formula
C20H30O3
Exact Mass
Calculate m/z
318.219495
Sum Composition
FA 20:5;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
OXOPDAZWPWFJEW-FPRWAWDYSA-N
InChi (Click to copy)
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/b4-3-,7-6-,11-9-,13-10-,17-14+/t19-/m0/s1
SMILES (Click to copy)
[C@H](O)(C/C=C\C/C=C\C/C=C\CC)/C=C/C=C\CCCC(=O)O

References

Other Databases

CHEBI ID
165275
LIPIDBANK ID
DFA8121
PubChem CID
5283187
Cayman ID
32410

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 365.09
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.25
Molar Refractivity 97.85

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Created at
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Updated at
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