Structure Database (LMSD)

O O OH H O OH NH H
Common Name
omega-linoleoyloxy-Cer(d21:1/29:0)
Systematic Name
N-(29-(9Z,12Z-octadecadienoyloxy)-nonacosanoyl)-heneicosasphing-4E-enine
Synonyms
  • Cer[EOS]
  • N-(29-linoleoyloxy-nonacosanoyl)-heneicosasphing-4E-enine
  • Cer(d21:1/29:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040062
Formula
C68H129NO5
Exact Mass
Calculate m/z
1039.987074
Sum Composition
ACer 68:3;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)
NGJYUTNCLURAQP-FMMGAELHSA-N
InChi (Click to copy)
InChI=1S/C68H129NO5/c1-3-5-7-9-11-13-15-17-19-33-36-40-44-48-52-56-60-66(71)65(64-70)69-67(72)61-57-53-49-45-41-37-34-30-28-26-24-22-20-21-23-25-27-29-31-35-39-43-47-51-55-59-63-74-68(73)62-58-54-50-46-42-38-32-18-16-14-12-10-8-6-4-2/h12,14,18,32,56,60,65-66,70-71H,3-11,13,15-17,19-31,33-55,57-59,61-64H2,1-2H3,(H,69,72)/b14-12-,32-18-,60-56+/t65-,66+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCC

References

Comments
Submitted by J.Wray

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Unpublished data from J. Wray, Univ Manchester

Other Databases

PubChem CID
171120845

Calculated Physicochemical Properties

Heavy Atoms 74
Rings 0
Aromatic Rings 0
Rotatable Bonds 63
Van der Waals Molecular Volume 1226.71
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 22.28
Molar Refractivity 326.07

Admin

Created at
2nd Apr 2020
Updated at
7th Apr 2020