Structure Database (LMSD)

Common Name
12-oxo-ETE
Systematic Name
12-oxo-5Z,8Z,10E,14Z-eicosatetraenoic acid
Synonyms
LM ID
LMFA03060019
Formula
C20H30O3
Exact Mass
Calculate m/z
318.219495
Sum Composition
FA 20:5;O
Status
Active
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Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Hydroxy/hydroperoxyeicosatetraenoic acids [FA0306]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Conversion of arachidonic acid into 12-oxo derivatives in human platelets. A pathway possibly involving the heme-catalysed transformation of 12-hydroperoxy-eicosatetraenoic acid.,
Prostaglandins, 1987
Pubmed ID: 3107082

String Representations

InChiKey (Click to copy)
GURBRQGDZZKITB-VXBMJZGYSA-N
InChi (Click to copy)
InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+
SMILES (Click to copy)
C(/C/C=C\CCCC(=O)O)=C/C=C/C(=O)C/C=C\CCCCC

Other Databases

KEGG ID
C14807
HMDB ID
HMDB0013633
CHEBI ID
34151
LIPIDBANK ID
DFA8157
PubChem CID
5283162
SwissLipids ID
SLM:000500468
Cayman ID
34580

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 365.09
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.40
Molar Refractivity 96.43

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Created at
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Updated at
3rd Apr 2023