Structure Database (LMSD)

Common Name
22:3 Cholesterol ester
Systematic Name
cholest-5-en-3β-yl (10Z,13Z,16Z-docosatrienoate)
Synonyms
  • CE(22:3)
LM ID
LMST01020042
Formula
C49H82O2
Exact Mass
Calculate m/z
702.63148
Sum Composition
CE 22:3
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
Arabidopsis thaliana (#3702)
Magnoliopsida (#3398)
Quantification of sterol lipids in plants by quadrupole time-of-flight mass spectrometry.,
J Lipid Res, 2011
Pubmed ID: 21382968

String Representations

InChiKey (Click to copy)
VNLCVOLSOFVAHD-HZLVUUQWSA-N
InChi (Click to copy)
InChI=1S/C49H82O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h11-12,14-15,17-18,30,39-40,42-46H,7-10,13,16,19-29,31-38H2,1-6H3/b12-11-,15-14-,18-17-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](OC(CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)=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
70699301
SwissLipids ID
SLM:000500291

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 4
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 811.20
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 15.38
Molar Refractivity 221.17

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Updated at
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