Structure Database (LMSD)

H H H O O H H
Common Name
16:1 Cholesterol ester
Systematic Name
cholest-5-en-3β-yl (9Z-hexadecenoate)
Synonyms
  • CE(16:1)
LM ID
LMST01020006
Formula
C43H74O2
Exact Mass
Calculate m/z
622.56888
Sum Composition
CE 16:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Steryl esters [ST0102]

String Representations

InChiKey (Click to copy)
HODJWNWCVNUPAQ-XDOSKZMUSA-N
InChi (Click to copy)
InChI=1S/C43H74O2/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/h12-13,24,33-34,36-40H,7-11,14-23,25-32H2,1-6H3/b13-12-/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1
SMILES (Click to copy)
C1[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)CC2=CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]4(C)CC[C@]3([H])[C@@]2(C)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Lipidomics reveals a remarkable diversity of lipids in human plasma,
J Lipid Res, 2010
Pubmed ID: 20671299

Other Databases

HMDB ID
HMDB0000658
CHEBI ID
84323
PubChem CID
13828666
SwissLipids ID
SLM:000500265
Cayman ID
26474

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 4
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 712.68
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 13.48
Molar Refractivity 193.66

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Updated at
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