Structure Database (LMSD)

Common Name
Oleoyloxy-triacontenoic acid cholesterol ester
Systematic Name
Cholest-5-en-3β-yl (30-(octadec-9Z-enoyloxy)-triacont-21Z-enoate)
Synonyms
LM ID
LMST01020110
Formula
C75H134O4
Exact Mass
Calculate m/z
1099.02821
Sum Composition
CE 48:3;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)
VZSBQKVSHYPWDY-QULHWWQLSA-N
InChi (Click to copy)
InChI=1S/C75H134O4/c1-7-8-9-10-11-12-13-14-28-31-34-37-40-43-46-52-72(76)78-62-48-45-42-39-36-33-30-27-25-23-21-19-17-15-16-18-20-22-24-26-29-32-35-38-41-44-47-53-73(77)79-67-58-60-74(5)66(63-67)54-55-68-70-57-56-69(65(4)51-49-50-64(2)3)75(70,6)61-59-71(68)74/h14,25,27-28,54,64-65,67-71H,7-13,15-24,26,29-53,55-63H2,1-6H3/b27-25-,28-14-/t65-,67+,68+,69-,70+,71+,74+,75-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](OC(CCCCCCCCCCCCCCCCCCC/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
137323970

Calculated Physicochemical Properties

Heavy Atoms 79
Rings 4
Aromatic Rings 0
Rotatable Bonds 52
Van der Waals Molecular Volume 1278.58
Topological Polar Surface Area 52.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 24.79
Molar Refractivity 343.52

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Updated at
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