Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(d18:1/26:0)
Systematic Name
N-(26-(9Z,12Z-octadecadienoyloxy)-hexacosanoyl)-sphing-4E-enine
Synonyms
  • Cer[EOS]
  • N-(26-linoleoyloxy-hexacosanoyl)-sphing-4E-enine
  • Cer(d18:1/26:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040166
Formula
C62H117NO5
Exact Mass
Calculate m/z
955.893174
Sum Composition
ACer 62:3;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
Acylceramides [SP0204]

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)
BZIDKIRJTWYFNX-DHDOGFLMSA-N
InChi (Click to copy)
InChI=1S/C62H117NO5/c1-3-5-7-9-11-13-15-17-27-32-36-40-44-48-52-56-62(67)68-57-53-49-45-41-37-33-29-26-24-22-20-18-19-21-23-25-28-31-35-39-43-47-51-55-61(66)63-59(58-64)60(65)54-50-46-42-38-34-30-16-14-12-10-8-6-4-2/h11,13,17,27,50,54,59-60,64-65H,3-10,12,14-16,18-26,28-49,51-53,55-58H2,1-2H3,(H,63,66)/b13-11-,27-17-,54-50+/t59-,60+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
171120782

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 0
Aromatic Rings 0
Rotatable Bonds 57
Van der Waals Molecular Volume 1122.91
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 19.94
Molar Refractivity 298.37

Admin

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