LIPID MAPS

Structure Database (LMSD)

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Common Name

18:2 Cholesterol ester

Systematic Name

cholest-5-en-3β-yl (5Z,8Z)-octadecadienoate)

Synonyms

Cholesteryl sebaleate

LM ID

LMST01020159

Formula

C₄₅H₇₆O₂

Exact Mass

Calculate m/z

648.584531

Sum Composition

CE 18:2

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

Shotgun Lipidomic Profiling of Sebum Lipids via Photocatalyzed Paternò-Büchi Reaction and Ion Mobility-Mass Spectrometry.,
Anal Chem, 2024

Pubmed ID: 38556723

String Representations

InChiKey (Click to copy)

KTMSUEDOPDBPLH-UTIMISHISA-N

InChi (Click to copy)

InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h15-16,18-19,26,35-36,38-42H,7-14,17,20-25,27-34H2,1-6H3/b16-15-,19-18-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

SMILES (Click to copy)

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