Structure Database (LMSD)

Common Name
Palmitoleoyloxy-tetratriacontenoic acid cholesterol ester
Systematic Name
Cholest-5-en-3β-yl (34-(hexadec-9Z-enoyloxy)-tetratriacont-25Z-enoate)
Synonyms
LM ID
LMST01020112
Formula
C77H138O4
Exact Mass
Calculate m/z
1127.05951
Sum Composition
CE 50:3;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)
PWMYTCVCJDGPAF-CNPDJJBASA-N
InChi (Click to copy)
InChI=1S/C77H138O4/c1-7-8-9-10-11-12-13-33-36-39-42-45-48-54-74(78)80-64-50-47-44-41-38-35-32-30-28-26-24-22-20-18-16-14-15-17-19-21-23-25-27-29-31-34-37-40-43-46-49-55-75(79)81-69-60-62-76(5)68(65-69)56-57-70-72-59-58-71(67(4)53-51-52-66(2)3)77(72,6)63-61-73(70)76/h12-13,28,30,56,66-67,69-73H,7-11,14-27,29,31-55,57-65H2,1-6H3/b13-12-,30-28-/t67-,69+,70+,71-,72+,73+,76+,77-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](OC(CCCCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCOC(CCCCCCC/C=C\CCCCCC)=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
137323972

Calculated Physicochemical Properties

Heavy Atoms 81
Rings 4
Aromatic Rings 0
Rotatable Bonds 54
Van der Waals Molecular Volume 1313.18
Topological Polar Surface Area 52.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 25.57
Molar Refractivity 352.75

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Updated at
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