Structure Database (LMSD)

Common Name
Cer(d18:1/26:0(26OH))
Systematic Name
N-(26-hydroxy-hexacosanoyl)-sphing-4-enine
Synonyms
  • N-(26-hydroxy-hexacosanoyl)-ceramide
  • N-(omega-hydroxy-hexacosanoyl)-ceramide
  • Cer[OS]
LM ID
LMSP02010103
Formula
C44H87NO4
Exact Mass
Calculate m/z
693.663509
Sum Composition
Cer 44:1;O3
Abbrev Chains
Cer 18:1;O2/26:0;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)
WMESRFNRYSDHME-VWVMSPAFSA-N
InChi (Click to copy)
InChI=1S/C44H87NO4/c1-2-3-4-5-6-7-8-20-23-26-29-32-35-38-43(48)42(41-47)45-44(49)39-36-33-30-27-24-21-18-16-14-12-10-9-11-13-15-17-19-22-25-28-31-34-37-40-46/h35,38,42-43,46-48H,2-34,36-37,39-41H2,1H3,(H,45,49)/b38-35+/t42-,43+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCO)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
171119504

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 810.64
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 13.58
Molar Refractivity 215.14

Admin

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