Structure Database (LMSD)

Common Name
16:3 Cholesterol ester
Systematic Name
cholest-5-en-3β-yl (7Z,10Z,13Z-hexadecatrienoate)
Synonyms
  • CE(16:3)
LM ID
LMST01020039
Formula
C43H70O2
Exact Mass
Calculate m/z
618.53758
Sum Composition
CE 16:3
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)
ATQPKTPQHMREPM-BLQSHPTDSA-N
InChi (Click to copy)
InChI=1S/C43H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h8-9,11-12,14-15,24,33-34,36-40H,7,10,13,16-23,25-32H2,1-6H3/b9-8-,12-11-,15-14-/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](OC(CCCCC/C=C\C/C=C\C/C=C\CC)=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
70699298

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 4
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 707.40
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 13.04
Molar Refractivity 193.47

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Updated at
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