Structure Database (LMSD)

Common Name
Cer(t18:0/28:0)
Systematic Name
N-(octacosanoyl)-4R-hydroxysphinganine
Synonyms
  • N-(octacosanoyl)-phytoceramide
  • Cer[NP]
LM ID
LMSP02030059
Formula
C46H93NO4
Exact Mass
Calculate m/z
723.710459
Sum Composition
Cer 46:0;O3
Abbrev Chains
Cer 18:0;O3/28:0
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)
VSIVXBQEXBFIFV-DTLWHLCPSA-N
InChi (Click to copy)
InChI=1S/C46H93NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-45(50)47-43(42-48)46(51)44(49)40-38-36-34-32-30-16-14-12-10-8-6-4-2/h43-44,46,48-49,51H,3-42H2,1-2H3,(H,47,50)/t43-,44+,46-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC

Other Databases

CHEBI ID
72022
PubChem CID
70789062
SwissLipids ID
SLM:000395644

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 847.88
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 14.58
Molar Refractivity 224.47

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