LIPID MAPS

Structure Database (LMSD)

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Common Name

12S-HETE cholesteryl ester

Systematic Name

cholest-5-en-3β-yl-12S-hydroxy-5Z,8Z,10E,14Z-eicosatetraenoate

Synonyms

12S-hydroxy-5Z,8Z,10E,14Z-eicosatetraenoic acid, cholesteryl ester

LM ID

LMST01020175

Formula

C₄₇H₇₆O₃

Exact Mass

Calculate m/z

688.579446

Sum Composition

CE 20:4;O

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Mus musculus (#10090)

Mammalia (#40674)

Cholesteryl ester acyl oxidation and remodeling in murine macrophages: formation of oxidized phosphatidylcholine.,
J Lipid Res, 2012

Pubmed ID: 22665166

String Representations

InChiKey (Click to copy)

MWGLMYVTYYMLAT-GWWQCRASSA-N

InChi (Click to copy)

InChI=1S/C47H76O3/c1-7-8-9-10-15-18-24-39(48)25-19-16-13-11-12-14-17-20-26-45(49)50-40-31-33-46(5)38(35-40)27-28-41-43-30-29-42(37(4)23-21-22-36(2)3)47(43,6)34-32-44(41)46/h12-16,18-19,25,27,36-37,39-44,48H,7-11,17,20-24,26,28-35H2,1-6H3/b14-12-,16-13-,18-15-,25-19+/t37-,39+,40+,41+,42-,43+,44+,46+,47-/m1/s1

SMILES (Click to copy)

[C@]12(CC=C3C[C@@H](OC(=O)CCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCCCC)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])[H]