Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(t18:0/34:0)
Systematic Name
N-(34-(9Z,12Z-octadecadienoyloxy)-tetratriacontanoyl)-4R-hydroxysphinganine
Synonyms
  • Cer[EOP]
  • N-(34-linoleoyloxy-tetratriacontanoyl)-phytosphingosine
  • Cer(t18:0/34:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040178
Formula
C70H135NO6
Exact Mass
Calculate m/z
1086.028939
Sum Composition
ACer 70:2;O4
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
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)
PFLVCDSPNIZBOQ-RUQILGMMSA-N
InChi (Click to copy)
InChI=1S/C70H135NO6/c1-3-5-7-9-11-13-15-17-35-39-43-47-51-55-59-63-69(75)77-64-60-56-52-48-44-40-37-34-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-33-36-38-42-46-50-54-58-62-68(74)71-66(65-72)70(76)67(73)61-57-53-49-45-41-16-14-12-10-8-6-4-2/h11,13,17,35,66-67,70,72-73,76H,3-10,12,14-16,18-34,36-65H2,1-2H3,(H,71,74)/b13-11-,35-17-/t66-,67+,70-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC

Other Databases

PubChem CID
171120877

Calculated Physicochemical Properties

Heavy Atoms 77
Rings 0
Aromatic Rings 0
Rotatable Bonds 66
Van der Waals Molecular Volume 1272.74
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 22.55
Molar Refractivity 337.30

Admin

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