LIPID MAPS

Structure Database (LMSD)

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Common Name

18:1 Cholesterol ester

Systematic Name

cholest-5-en-3β-yl (11Z-octadecenoate)

Synonyms

CE(18:1)
Cholesteryl 11(Z)-Vaccenate

LM ID

LMST01020155

Formula

C₄₅H₇₈O₂

Exact Mass

Calculate m/z

650.600181

Sum Composition

CE 18:1

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)

BNQAKMBVXYXXED-FZDLOJSVSA-N

InChi (Click to copy)

InChI=1S/C45H78O2/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/h12-13,26,35-36,38-42H,7-11,14-25,27-34H2,1-6H3/b13-12-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1

SMILES (Click to copy)

[C@]12(CC=C3C[C@@H](OC(CCCCCCCCC/C=C\CCCCCC)=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]