Structure Database (LMSD)

O O H OH O OH NH H
Common Name
omega-linoleoyloxy-Cer(d18:2/32:0)
Systematic Name
N-(32-(9Z,12Z-octadecadienoyloxy)-dotriacontanoyl)-4E,14Z-sphingadienine
Synonyms
  • Cer[EOSD]
  • Cer(d18:2/32:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040181
Formula
C68H127NO5
Exact Mass
Calculate m/z
1037.971424
Sum Composition
ACer 68:4;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)
WPVILYKZXNWUGH-XJXKCVAISA-N
InChi (Click to copy)
InChI=1S/C68H127NO5/c1-3-5-7-9-11-13-15-17-33-38-42-46-50-54-58-62-68(73)74-63-59-55-51-47-43-39-35-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-34-37-41-45-49-53-57-61-67(72)69-65(64-70)66(71)60-56-52-48-44-40-36-16-14-12-10-8-6-4-2/h8,10-11,13,17,33,56,60,65-66,70-71H,3-7,9,12,14-16,18-32,34-55,57-59,61-64H2,1-2H3,(H,69,72)/b10-8-,13-11-,33-17-,60-56+/t65-,66+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC

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
171120791

Calculated Physicochemical Properties

Heavy Atoms 74
Rings 0
Aromatic Rings 0
Rotatable Bonds 62
Van der Waals Molecular Volume 1224.07
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 22.06
Molar Refractivity 325.98

Admin

Created at
19th Jun 2020
Updated at
19th Jun 2020