Structure Database (LMSD)

O O OH H O OH NH H
Common Name
omega-linoleoyloxy-Cer(d18:1/33:0)
Systematic Name
N-(33-(9Z,12Z-octadecadienoyloxy)-tritriacontanoyl)-sphing-4E-enine
Synonyms
  • Cer[EOS]
  • N-(33-linoleoyloxy-tritriacontanoyl)-sphing-4E-enine
  • Cer(d18:1/33:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040026
Formula
C69H131NO5
Exact Mass
Calculate m/z
1054.002724
Sum Composition
ACer 69:3;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)
RBXVYKWBUXREPY-YHAQYXMISA-N
InChi (Click to copy)
InChI=1S/C69H131NO5/c1-3-5-7-9-11-13-15-17-34-39-43-47-51-55-59-63-69(74)75-64-60-56-52-48-44-40-36-33-31-29-27-25-23-21-19-18-20-22-24-26-28-30-32-35-38-42-46-50-54-58-62-68(73)70-66(65-71)67(72)61-57-53-49-45-41-37-16-14-12-10-8-6-4-2/h11,13,17,34,57,61,66-67,71-72H,3-10,12,14-16,18-33,35-56,58-60,62-65H2,1-2H3,(H,70,73)/b13-11-,34-17-,61-57+/t66-,67+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

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Unpublished data from J. Wray, Univ Manchester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
171120785

Calculated Physicochemical Properties

Heavy Atoms 75
Rings 0
Aromatic Rings 0
Rotatable Bonds 64
Van der Waals Molecular Volume 1244.01
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 22.67
Molar Refractivity 330.69

Admin

Created at
1st Apr 2020
Updated at
7th Apr 2020