Structure Database (LMSD)

Common Name
Cer(t18:0/29:0)
Systematic Name
N-(nonacosanoyl)-4R-hydroxysphinganine
Synonyms
  • N-(nonacosanoyl)-phytoceramide
  • Cer[NP]
LM ID
LMSP02030060
Formula
C47H95NO4
Exact Mass
Calculate m/z
737.726109
Sum Composition
Cer 47:0;O3
Abbrev Chains
Cer 18:0;O3/29:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry
Predict MS/MS spectrum ([M-H]-)

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]

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)
WEVPPMQPUOEKFE-BOPYQAQKSA-N
InChi (Click to copy)
InChI=1S/C47H95NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-46(51)48-44(43-49)47(52)45(50)41-39-37-35-33-31-16-14-12-10-8-6-4-2/h44-45,47,49-50,52H,3-43H2,1-2H3,(H,48,51)/t44-,45+,47-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC

Other Databases

PubChem CID
145715023

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 865.18
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 14.97
Molar Refractivity 229.08

Admin

Created at
28th Apr 2020
Updated at
28th Apr 2020