Structure Database (LMSD)

O O H OH O OH NH H
Common Name
omega-linoleoyloxy-Cer(d18:0/36:0)
Systematic Name
N-(36-(9Z,12Z-octadecadienoyloxy)-hexatriacontanoyl)-sphinganine
Synonyms
  • Cer[EODS]
  • N-(36-linoleoyloxy-hexatriacontanoyl)-sphinganine
  • Cer(d18:0/36:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040169
Formula
C72H139NO5
Exact Mass
Calculate m/z
1098.065324
Sum Composition
ACer 72:2;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
JXQLVHUORAGGLK-WFEFRARCSA-N
InChi (Click to copy)
InChI=1S/C72H139NO5/c1-3-5-7-9-11-13-15-17-37-42-46-50-54-58-62-66-72(77)78-67-63-59-55-51-47-43-39-36-34-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-33-35-38-41-45-49-53-57-61-65-71(76)73-69(68-74)70(75)64-60-56-52-48-44-40-16-14-12-10-8-6-4-2/h11,13,17,37,69-70,74-75H,3-10,12,14-16,18-36,38-68H2,1-2H3,(H,73,76)/b13-11-,37-17-/t69-,70+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)CCCCCCCCCCCCCCC

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

Other Databases

PubChem CID
171120778

Calculated Physicochemical Properties

Heavy Atoms 78
Rings 0
Aromatic Rings 0
Rotatable Bonds 68
Van der Waals Molecular Volume 1298.55
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 24.07
Molar Refractivity 344.63

Admin

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