Structure Database (LMSD)

Common Name
17:0 Cholesterol ester
Systematic Name
cholest-5-en-3b-yl (heptadecanoate)
Synonyms
  • CE(17:0)
LM ID
LMST01020026
Formula
C44H78O2
Exact Mass
Calculate m/z
638.60018
Sum Composition
CE 17:0
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)
Lipidomics reveals a remarkable diversity of lipids in human plasma,
J Lipid Res, 2010
Pubmed ID: 20671299

String Representations

InChiKey (Click to copy)
PPQNZVDOBYGOLY-BFGJSWSOSA-N
InChi (Click to copy)
InChI=1S/C44H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-42(45)46-37-29-31-43(5)36(33-37)25-26-38-40-28-27-39(35(4)23-21-22-34(2)3)44(40,6)32-30-41(38)43/h25,34-35,37-41H,7-24,26-33H2,1-6H3/t35-,37+,38+,39-,40+,41+,43+,44-/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@]3([H])CC[C@@]4([C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]4([H])[C@]3([H])CC=C2C[C@H]1OC(CCCCCCCCCCCCCCCC)=O)C

Other Databases

HMDB ID
HMDB0060059
CHEBI ID
84326
PubChem CID
14077841
SwissLipids ID
SLM:000500268

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 4
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 732.62
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 14.10
Molar Refractivity 198.37

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Created at
-
Updated at
8th Mar 2021