Structure Database (LMSD)

Common Name
Cer(t18:0/30:0(30OH))
Systematic Name
N-(30-hydroxy-triacontanoyl)-4R-hydroxysphinganine
Synonyms
  • N-(30-hydroxy-triacontanoyl)-phytoceramide
  • N-(omega-hydroxy-triacontanoyl)-phytoceramide
  • Cer[OP]
LM ID
LMSP02030042
Status
Active
Exact Mass
Calculate m/z
767.736674
Formula
C48H97NO5
Abbrev
Cer 48:0;O4
Abbrev Chains
Cer 18:0;O3/30:0;O
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

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

String Representations

InChiKey (Click to copy)
XCTXKJISGYZHIJ-QSYYFJFSSA-N
InChi (Click to copy)
InChI=1S/C48H97NO5/c1-2-3-4-5-6-7-8-26-29-32-35-38-41-46(52)48(54)45(44-51)49-47(53)42-39-36-33-30-27-24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-25-28-31-34-37-40-43-50/h45-46,48,50-52,54H,2-44H2,1H3,(H,49,53)/t45-,46+,48-/m0/s1
SMILES (Click to copy)
C(CCCC)CCCCCCCCC[C@@H](O)[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)O

References

Reference
Comparative profiling and comprehensive quantification of stratum corneum ceramides in humans and mice by LC-MS/MS.
J Lipid Res. 2020
DOI: 10.1194/jlr.RA120000671
PMID: 32265320

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

Other Databases

PubChem CID
138319378

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 891.27
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 14.62
Molar Refractivity 235.60

Admin

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