Structure Database (LMSD)

Common Name
Oleoyloxy-tetratriacontenoic acid cholesterol ester
Systematic Name
Cholest-5-en-3β-yl (34-(octadec-9Z-enoyloxy)-tetratriacont-25Z-enoate)
Synonyms
LM ID
LMST01020111
Formula
C79H142O4
Exact Mass
Calculate m/z
1155.09081
Sum Composition
CE 52:3;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Steryl esters [ST0102]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Shotgun lipidomic analysis of human meibomian gland secretions with electrospray ionization tandem mass spectrometry.,
Invest Ophthalmol Vis Sci, 2010
Pubmed ID: 20671273

String Representations

InChiKey (Click to copy)
IDKLVAFQRFXJPJ-KGJTVKKFSA-N
InChi (Click to copy)
InChI=1S/C79H142O4/c1-7-8-9-10-11-12-13-14-32-35-38-41-44-47-50-56-76(80)82-66-52-49-46-43-40-37-34-31-29-27-25-23-21-19-17-15-16-18-20-22-24-26-28-30-33-36-39-42-45-48-51-57-77(81)83-71-62-64-78(5)70(67-71)58-59-72-74-61-60-73(69(4)55-53-54-68(2)3)79(74,6)65-63-75(72)78/h14,29,31-32,58,68-69,71-75H,7-13,15-28,30,33-57,59-67H2,1-6H3/b31-29-,32-14-/t69-,71+,72+,73-,74+,75+,78+,79-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](OC(CCCCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCOC(CCCCCCC/C=C\CCCCCCCC)=O)=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]

Other Databases

PubChem CID
137323971

Calculated Physicochemical Properties

Heavy Atoms 83
Rings 4
Aromatic Rings 0
Rotatable Bonds 56
Van der Waals Molecular Volume 1347.78
Topological Polar Surface Area 52.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 26.35
Molar Refractivity 361.99

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Updated at
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