Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(t21:1(6OH)/31:0)
Systematic Name
N-(31-(9Z,12Z-octadecadienoyloxy)-hentriacontanoyl)-6R-hydroxy-heneicosasphing-4E-enine
Synonyms
  • Cer[EOH]
  • N-(31-linoleoyloxy-hentriacontanoyl)-6-hydroxy-heneicosasphing-4E-enine
  • Cer(d21:1(6OH)/31:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040098
Formula
C70H133NO6
Exact Mass
Calculate m/z
1084.013289
Sum Composition
ACer 70:3;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
Acylceramides [SP0204]

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Unpublished data from J. Wray, Univ Manchester

String Representations

InChiKey (Click to copy)
XUWJDXLKHLSBII-FMORBPFTSA-N
InChi (Click to copy)
InChI=1S/C70H133NO6/c1-3-5-7-9-11-13-15-17-32-37-41-45-49-53-57-61-70(76)77-64-58-54-50-46-42-38-34-31-29-27-25-23-21-19-18-20-22-24-26-28-30-33-36-40-44-48-52-56-60-69(75)71-67(65-72)68(74)63-62-66(73)59-55-51-47-43-39-35-16-14-12-10-8-6-4-2/h11,13,17,32,62-63,66-68,72-74H,3-10,12,14-16,18-31,33-61,64-65H2,1-2H3,(H,71,75)/b13-11-,32-17-,63-62+/t66-,67+,68-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCCCCC

Other Databases

PubChem CID
171120841

Calculated Physicochemical Properties

Heavy Atoms 77
Rings 0
Aromatic Rings 0
Rotatable Bonds 65
Van der Waals Molecular Volume 1270.10
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 22.32
Molar Refractivity 337.21

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