Structure Database (LMSD)

Common Name
Cer(t18:1(6OH)/23:0(2OH))
Systematic Name
N-(2-hydroxytricosanoyl)-6R-hydroxy-sphing-4E-enine
Synonyms
  • N-(2-hydroxytricosanoyl)-hydroxyceramide
  • Cer[AH]
LM ID
LMSP02010186
Formula
C41H81NO5
Exact Mass
Calculate m/z
667.611474
Sum Composition
Cer 41:1;O4
Abbrev Chains
Cer 18:1;O3/23:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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

String Representations

InChiKey (Click to copy)
VQWHOCPPMXDCBB-KLEXXAEUSA-N
InChi (Click to copy)
InChI=1S/C41H81NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-40(46)41(47)42-38(36-43)39(45)35-34-37(44)32-30-28-26-24-14-12-10-8-6-4-2/h34-35,37-40,43-46H,3-33,36H2,1-2H3,(H,42,47)/b35-34+/t37-,38+,39-,40?/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCC

Other Databases

PubChem CID
171119566

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 767.53
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 11.67
Molar Refractivity 203.19

Admin

Created at
7th May 2020
Updated at
7th May 2020