Structure Database (LMSD)

Common Name
Cer(t18:0/28:0(28OH))
Systematic Name
N-(28-hydroxy-octacosanoyl)-4R-hydroxysphinganine
Synonyms
  • N-(28-hydroxy-octacosanoyl)-phytoceramide
  • N-(omega-hydroxy--octacosanoyl)-phytoceramide
  • Cer[OP]
LM ID
LMSP02030040
Formula
C46H93NO5
Exact Mass
Calculate m/z
739.705374
Sum Composition
Cer 46:0;O4
Abbrev Chains
Cer 18:0;O3/28:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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
Mus musculus (#10090)
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)
PQUAAFRPXYKKEL-DTLWHLCPSA-N
InChi (Click to copy)
InChI=1S/C46H93NO5/c1-2-3-4-5-6-7-8-24-27-30-33-36-39-44(50)46(52)43(42-49)47-45(51)40-37-34-31-28-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-26-29-32-35-38-41-48/h43-44,46,48-50,52H,2-42H2,1H3,(H,47,51)/t43-,44+,46-/m0/s1
SMILES (Click to copy)
C(CCCC)CCCCCCCCC[C@@H](O)[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCO)O

Other Databases

PubChem CID
171119535

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 856.67
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 13.84
Molar Refractivity 226.37

Admin

Created at
24th Apr 2020
Updated at
24th Apr 2020