Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(d22:1/29:0)
Systematic Name
N-(29-(9Z,12Z-octadecadienoyloxy)-nonacosanoyl)-docosasphing-4E-enine
Synonyms
  • Cer[EOS]
  • N-(29-linoleoyloxy-nonacosanoyl)-docosasphing-4E-enine
  • Cer(d22:1/29:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040070
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

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Unpublished data from J. Wray, Univ Manchester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)
HLGKNGCKSQTFJX-OUDVJRITSA-N
InChi (Click to copy)
InChI=1S/C69H131NO5/c1-3-5-7-9-11-13-15-17-19-30-34-37-41-45-49-53-57-61-67(72)66(65-71)70-68(73)62-58-54-50-46-42-38-35-31-28-26-24-22-20-21-23-25-27-29-32-36-40-44-48-52-56-60-64-75-69(74)63-59-55-51-47-43-39-33-18-16-14-12-10-8-6-4-2/h12,14,18,33,57,61,66-67,71-72H,3-11,13,15-17,19-32,34-56,58-60,62-65H2,1-2H3,(H,70,73)/b14-12-,33-18-,61-57+/t66-,67+/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/CCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
171120862

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
2nd Apr 2020
Updated at
7th Apr 2020