Structure Database (LMSD)

Common Name
14:1 Cholesterol ester
Systematic Name
cholest-5-en-3β-yl (9Z-tetradecenoate)
Synonyms
  • CE(14:1)
LM ID
LMST01020021
Formula
C41H70O2
Exact Mass
Calculate m/z
594.53758
Sum Composition
CE 14:1
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)
LAMGDJMPDNVWTB-BJZZQDJASA-N
InChi (Click to copy)
InChI=1S/C41H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h10-11,22,31-32,34-38H,7-9,12-21,23-30H2,1-6H3/b11-10-/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](OC(=O)CCCCCCC/C=C\CCCC)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

HMDB ID
HMDB0062458
PubChem CID
24779601
SwissLipids ID
SLM:000500260

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 4
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 678.08
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 12.70
Molar Refractivity 184.42

Admin

Created at
-
Updated at
21st Dec 2024