Structure Database (LMSD)

Common Name
Palmitoleoyloxy-triacontenoic acid cholesterol ester
Systematic Name
Cholest-5-en-3β-yl (30-(hexadec-9Z-enoyloxy)-triacont-21Z-enoate)
Synonyms
LM ID
LMST01020113
Formula
C73H130O4
Exact Mass
Calculate m/z
1070.99691
Sum Composition
CE 46:3;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)
IZWWUJWVRVNRHM-FLQBUFRGSA-N
InChi (Click to copy)
InChI=1S/C73H130O4/c1-7-8-9-10-11-12-13-29-32-35-38-41-44-50-70(74)76-60-46-43-40-37-34-31-28-26-24-22-20-18-16-14-15-17-19-21-23-25-27-30-33-36-39-42-45-51-71(75)77-65-56-58-72(5)64(61-65)52-53-66-68-55-54-67(63(4)49-47-48-62(2)3)73(68,6)59-57-69(66)72/h12-13,24,26,52,62-63,65-69H,7-11,14-23,25,27-51,53-61H2,1-6H3/b13-12-,26-24-/t63-,65+,66+,67-,68+,69+,72+,73-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](OC(CCCCCCCCCCCCCCCCCCC/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
137323973

Calculated Physicochemical Properties

Heavy Atoms 77
Rings 4
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 1243.98
Topological Polar Surface Area 52.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 24.01
Molar Refractivity 334.29

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Updated at
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