Structure Database (LMSD)

OH H N H OH O OH H
Common Name
Cer(t18:1(6OH)/23:0)
Systematic Name
N-(tricosanoyl)-6R-hydroxy-sphing-4E-enine
Synonyms
  • N-(tricosanoyl)-hydroxyceramide
  • Cer[NH]
LM ID
LMSP02010141
Formula
C41H81NO4
Exact Mass
Calculate m/z
651.616559
Sum Composition
Cer 41:1;O3
Abbrev Chains
Cer 18:1;O3/23:0
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)
YLYBQPQNOPCJMC-VDUAXVOPSA-N
InChi (Click to copy)
InChI=1S/C41H81NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-41(46)42-39(37-43)40(45)36-35-38(44)33-31-29-27-25-14-12-10-8-6-4-2/h35-36,38-40,43-45H,3-34,37H2,1-2H3,(H,42,46)/b36-35+/t38-,39+,40-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCC

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
171119567

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 758.74
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 12.41
Molar Refractivity 201.29

Admin

Created at
28th Apr 2020
Updated at
1st May 2020