Structure Database (LMSD)

Common Name
16-HEPE
Systematic Name
(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoic acid
Synonyms
LM ID
LMFA03070053
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)
UDXLGBLAJBYLSZ-XBCQTNLFSA-N
InChi (Click to copy)
InChI=1S/C20H30O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h3-5,8-12,14,16,19,21H,2,6-7,13,15,17-18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,14-12+,16-3-
SMILES (Click to copy)
CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(O)=O

References

Other Databases

HMDB ID
HMDB0010209
PubChem CID
53480357

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

Admin

Created at
-
Updated at
21st May 2020