Structure Database (LMSD)

Common Name
Cer(d18:2/24:0(2OH))
Systematic Name
N-(2-hydroxy-tetracosanoyl)-4E,14Z-sphingadienine
Synonyms
  • Cer[ASD]
LM ID
LMSP02020063
Formula
C42H81NO4
Exact Mass
Calculate m/z
663.616559
Sum Composition
Cer 42:2;O3
Abbrev Chains
Cer 18:2;O2/24:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acylsphingosines (ceramides) [SP0201]

String Representations

InChiKey (Click to copy)
XHGDWZQOCMZTPO-LOVJDQMWSA-N
InChi (Click to copy)
InChI=1S/C42H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h8,10,34,36,39-41,44-46H,3-7,9,11-33,35,37-38H2,1-2H3,(H,43,47)/b10-8-,36-34+/t39-,40+,41?/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Comparative profiling and comprehensive quantification of stratum corneum ceramides in humans and mice by LC/MS/MS.,
J Lipid Res, 2020
Pubmed ID: 32265320

Other Databases

PubChem CID
171119514

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 773.40
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 12.57
Molar Refractivity 205.81

Admin

Created at
18th May 2020
Updated at
12th Mar 2024