Structure Database (LMSD)

Common Name
Cer(d18:1(4E)/30:0(3OH))
Systematic Name
N-(3R-hydroxy-triacontanoyl)-sphing-4-enine
Synonyms
  • N-(3R-hydroxy-triacontanoyl)-sphingosine
  • Cer[BS]
LM ID
LMSP02010209
Formula
C48H95NO4
Exact Mass
Calculate m/z
749.726109
Sum Composition
Cer 48:1;O3
Abbrev Chains
Cer 18:1;O2/30:0;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]

Reactions

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Reactions graph legend

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)
FTHQQQHRQIRPCF-BEBJUPNQSA-N
InChi (Click to copy)
InChI=1S/C48H95NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-45(51)43-48(53)49-46(44-50)47(52)42-40-38-36-34-32-29-16-14-12-10-8-6-4-2/h40,42,45-47,50-52H,3-39,41,43-44H2,1-2H3,(H,49,53)/b42-40+/t45-,46+,47-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C[C@H](O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
171119492

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 879.84
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 15.14
Molar Refractivity 233.61

Admin

Created at
8th Jun 2020
Updated at
8th Jun 2020