Structure Database (LMSD)

O O OH OH H O OH NH H
Common Name
omega-linoleoyloxy-Cer(t18:1(6OH)/26:0)
Systematic Name
N-(26-(9Z,12Z-octadecadienoyloxy)-hexacosanoyl)-6R-hydroxy-sphing-4E-enine
Synonyms
  • Cer[EOH]
  • N-(26-linoleoyloxy-hexacosanoyl)-6-hydroxy-sphing-4E-enine
  • Cer(d18:1(6OH)/26:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040175
Formula
C62H117NO6
Exact Mass
Calculate m/z
971.888089
Sum Composition
ACer 62:3;O4
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)
CRQROSJWYZAAEW-FUYPLSGRSA-N
InChi (Click to copy)
InChI=1S/C62H117NO6/c1-3-5-7-9-11-13-15-16-26-30-33-37-41-45-49-53-62(68)69-56-50-46-42-38-34-31-28-25-23-21-19-17-18-20-22-24-27-29-32-36-40-44-48-52-61(67)63-59(57-64)60(66)55-54-58(65)51-47-43-39-35-14-12-10-8-6-4-2/h11,13,16,26,54-55,58-60,64-66H,3-10,12,14-15,17-25,27-53,56-57H2,1-2H3,(H,63,67)/b13-11-,26-16-,55-54+/t58-,59+,60-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCC

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

Other Databases

PubChem CID
171120878

Calculated Physicochemical Properties

Heavy Atoms 69
Rings 0
Aromatic Rings 0
Rotatable Bonds 57
Van der Waals Molecular Volume 1131.70
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 19.20
Molar Refractivity 300.27

Admin

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