Structure Database (LMSD)

O O OH H O OH NH H
Common Name
omega-linoleoyloxy-Cer(d18:0/29:0)
Systematic Name
N-(29-(9Z,12Z-octadecadienoyloxy)-nonacosanoyl)-sphinganine
Synonyms
  • Cer[EODS]
  • N-(29-linoleoyloxy-nonacosanoyl)-sphinganine
  • Cer(d18:0/29:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040172
Formula
C65H125NO5
Exact Mass
Calculate m/z
999.955774
Sum Composition
ACer 65:2;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)
UOUBNBYGRYFROV-NBNUWRBFSA-N
InChi (Click to copy)
InChI=1S/C65H125NO5/c1-3-5-7-9-11-13-15-17-30-35-39-43-47-51-55-59-65(70)71-60-56-52-48-44-40-36-32-29-27-25-23-21-19-18-20-22-24-26-28-31-34-38-42-46-50-54-58-64(69)66-62(61-67)63(68)57-53-49-45-41-37-33-16-14-12-10-8-6-4-2/h11,13,17,30,62-63,67-68H,3-10,12,14-16,18-29,31-61H2,1-2H3,(H,66,69)/b13-11-,30-17-/t62-,63+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(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
171120773

Calculated Physicochemical Properties

Heavy Atoms 71
Rings 0
Aromatic Rings 0
Rotatable Bonds 61
Van der Waals Molecular Volume 1177.45
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 21.34
Molar Refractivity 312.32

Admin

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