Structure Database (LMSD)

O O OH OH H O OH NH H
Common Name
omega-linoleoyloxy-Cer(t21:1(6OH)/29:0)
Systematic Name
N-(29-(9Z,12Z-octadecadienoyloxy)-nonacosanoyl)-6R-hydroxy-heneicosasphing-4E-enine
Synonyms
  • Cer[EOH]
  • N-(29-linoleoyloxy-nonacosanoyl)-6-hydroxy-heneicosasphing-4E-enine
  • Cer(d21:1(6OH)/29:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040096
Formula
C68H129NO6
Exact Mass
Calculate m/z
1055.981989
Sum Composition
ACer 68:3;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)
YPZLRYGGZLIYNF-BPDHVHERSA-N
InChi (Click to copy)
InChI=1S/C68H129NO6/c1-3-5-7-9-11-13-15-17-30-35-39-43-47-51-55-59-68(74)75-62-56-52-48-44-40-36-32-29-27-25-23-21-19-18-20-22-24-26-28-31-34-38-42-46-50-54-58-67(73)69-65(63-70)66(72)61-60-64(71)57-53-49-45-41-37-33-16-14-12-10-8-6-4-2/h11,13,17,30,60-61,64-66,70-72H,3-10,12,14-16,18-29,31-59,62-63H2,1-2H3,(H,69,73)/b13-11-,30-17-,61-60+/t64-,65+,66-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCCCCC

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Unpublished data from J. Wray, Univ Manchester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
171120839

Calculated Physicochemical Properties

Heavy Atoms 75
Rings 0
Aromatic Rings 0
Rotatable Bonds 63
Van der Waals Molecular Volume 1235.50
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 21.54
Molar Refractivity 327.97

Admin

Created at
3rd Apr 2020
Updated at
4th May 2020