Structure Database (LMSD)

O H H O H H H
Common Name
15:1 Cholesterol ester
Systematic Name
cholest-5-en-3b-yl (9Z-pentadecenoate)
Synonyms
  • CE(15:1)
LM ID
LMST01020022
Formula
C42H72O2
Exact Mass
Calculate m/z
608.55323
Sum Composition
CE 15:1
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)
TWLPMPGSSFTOAZ-IDDNLAAASA-N
InChi (Click to copy)
InChI=1S/C42H72O2/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/h11-12,23,32-33,35-39H,7-10,13-22,24-31H2,1-6H3/b12-11-/t33-,35+,36+,37-,38+,39+,41+,42-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](OC(=O)CCCCCCC/C=C\CCCCC)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H])[H]

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

PubChem CID
24779602

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 4
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 695.38
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 13.09
Molar Refractivity 189.04

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Updated at
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