Structure Database (LMSD)

Common Name
9S-HETE
Systematic Name
9S-hydroxy-5Z,7E,11Z,14Z-eicosatetraenoic acid
Synonyms
LM ID
LMFA03060027
Status
Active
Exact Mass
Calculate m/z
320.235145
Formula
C20H32O3
Abbrev
FA 20:4;O
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Hydroxy/hydroperoxyeicosatetraenoic acids [FA0306]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
KATOYYZUTNAWSA-VBLHFSPLSA-N
InChi (Click to copy)
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1
SMILES (Click to copy)
[C@H](O)(C/C=C\C/C=C\CCCCC)/C=C/C=C\CCCC(=O)O

References

Other Databases

KEGG ID
C14779
CHEBI ID
34495
LIPIDBANK ID
DFA8133
PubChem CID
5283167
Cayman ID
34410

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 367.73
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.47
Molar Refractivity 97.94

Admin

Created at
-
Updated at
-