Structure Database (LMSD)

O O OH OH H O OH NH H
Common Name
omega-linoleoyloxy-Cer(t18:1(6OH)/28:0)
Systematic Name
N-(28-(9Z,12Z-octadecadienoyloxy)-octacosanoyl)-6R-hydroxy-sphing-4E-enine
Synonyms
  • Cer[EOH]
  • N-(28-linoleoyloxy-octacosanoyl)-6-hydroxy-sphing-4E-enine
  • Cer(d18:1(6OH)/28:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040078
Formula
C64H121NO6
Exact Mass
Calculate m/z
999.919389
Sum Composition
ACer 64:3;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)
HEHWVCKDWVEEHY-QHQKGLNDSA-N
InChi (Click to copy)
InChI=1S/C64H121NO6/c1-3-5-7-9-11-13-15-16-28-32-35-39-43-47-51-55-64(70)71-58-52-48-44-40-36-33-30-27-25-23-21-19-17-18-20-22-24-26-29-31-34-38-42-46-50-54-63(69)65-61(59-66)62(68)57-56-60(67)53-49-45-41-37-14-12-10-8-6-4-2/h11,13,16,28,56-57,60-62,66-68H,3-10,12,14-15,17-27,29-55,58-59H2,1-2H3,(H,65,69)/b13-11-,28-16-,57-56+/t60-,61+,62-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCC

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Unpublished data from J. Wray, Univ Manchester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
171120880

Calculated Physicochemical Properties

Heavy Atoms 71
Rings 0
Aromatic Rings 0
Rotatable Bonds 59
Van der Waals Molecular Volume 1166.30
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 19.98
Molar Refractivity 309.51

Admin

Created at
2nd Apr 2020
Updated at
4th May 2020