Structure Database (LMSD)

Common Name
Cer(t18:0/32:0)
Systematic Name
N-(dotriacontanoyl)-4R-hydroxysphinganine
Synonyms
  • N-(dotriacontanoyl)-phytoceramide
  • Cer[NP]
LM ID
LMSP02030063
Formula
C50H101NO4
Exact Mass
Calculate m/z
779.773059
Sum Composition
Cer 50:0;O3
Abbrev Chains
Cer 18:0;O3/32:0
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)
JPJPKOHMXSHQKK-ITVUJDHZSA-N
InChi (Click to copy)
InChI=1S/C50H101NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-49(54)51-47(46-52)50(55)48(53)44-42-40-38-36-34-16-14-12-10-8-6-4-2/h47-48,50,52-53,55H,3-46H2,1-2H3,(H,51,54)/t47-,48+,50-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC

Other Databases

PubChem CID
145715025

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 917.08
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 16.14
Molar Refractivity 242.94

Admin

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