Structure Database (LMSD)

O H H H H H O
Common Name
15:0 Cholesterol ester
Systematic Name
cholest-5-en-3b-yl (pentadecanoate)
Synonyms
  • CE(15:0)
LM ID
LMST01020027
Formula
C42H74O2
Exact Mass
Calculate m/z
610.56888
Sum Composition
CE 15:0
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)
BDBPUUADYAQHAV-VUFYKUQQSA-N
InChi (Click to copy)
InChI=1S/C42H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-22-40(43)44-35-27-29-41(5)34(31-35)23-24-36-38-26-25-37(33(4)21-19-20-32(2)3)42(38,6)30-28-39(36)41/h23,32-33,35-39H,7-22,24-31H2,1-6H3/t33-,35+,36+,37-,38+,39+,41+,42-/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(CCCCCCCCCCCCCC)=O)C

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
HMDB0060057
CHEBI ID
84318
PubChem CID
57301735
SwissLipids ID
SLM:000500263

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 4
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 698.02
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 13.32
Molar Refractivity 189.13

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Created at
-
Updated at
8th Mar 2021