Structure Database (LMSD)

Common Name
Cholesteryl 23-methyl pentacosanoate
Systematic Name
cholest-5-en-3β-yl 23-methyl pentacosanoate
Synonyms
  • CE(25:0(23Me))
LM ID
LMST01020108
Formula
C53H96O2
Exact Mass
Calculate m/z
764.74103
Sum Composition
CE 26:0
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)
Tear film lipids.,
Exp Eye Res, 2013
Pubmed ID: 23769846

String Representations

InChiKey (Click to copy)
CAYGKNICHNGSFB-AGAMHXBESA-N
InChi (Click to copy)
InChI=1S/C53H96O2/c1-8-43(4)30-26-24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-25-27-32-51(54)55-46-37-39-52(6)45(41-46)33-34-47-49-36-35-48(44(5)31-28-29-42(2)3)53(49,7)40-38-50(47)52/h33,42-44,46-50H,8-32,34-41H2,1-7H3/t43?,44-,46+,47+,48-,49+,50+,52+,53-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](OC(CCCCCCCCCCCCCCCCCCCCCC(C)CC)=O)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

PubChem CID
134812583

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 4
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 888.32
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 17.46
Molar Refractivity 239.85

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Created at
-
Updated at
17th Nov 2022