Structure Database (LMSD)

Common Name
12S-HETE
Systematic Name
12S-hydroxy-5Z,8Z,10E,14Z-eicosatetraenoic acid
Synonyms
  • 12-HETE
LM ID
LMFA03060007
Formula
C20H32O3
Exact Mass
Calculate m/z
320.235145
Sum Composition
FA 20:4;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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View ion mobility data

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)
ZNHVWPKMFKADKW-LQWMCKPYSA-N
InChi (Click to copy)
InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1
SMILES (Click to copy)
C(/CCCC(=O)O)=C/C/C=C\C=C\[C@@H](O)C/C=C\CCCCC

Other Databases

Wikipedia
12-HETE
KEGG ID
C14777
CHEBI ID
34146
LIPIDBANK ID
DFA8138
PubChem CID
5283155
SwissLipids ID
SLM:000501336
Cayman ID
34570
GuidePharm ID
3404

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

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Created at
-
Updated at
21st Nov 2021