Structure Database (LMSD)

O O H OH O OH NH H
Common Name
omega-linoleoyloxy-Cer(d22:0/31:0)
Systematic Name
N-(31-(9Z,12Z-octadecadienoyloxy)-hentriacontanoyl)-docosasphinganine
Synonyms
  • Cer[EODS]
  • N-(31-linoleoyloxy-hentriacontanoyl)-docosasphinganine
  • N-(31-linoleoyloxy-hentriacontanoyl)-docosadihydrosphingosine
  • Cer(d22:0/31:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040134
Formula
C71H137NO5
Exact Mass
Calculate m/z
1084.049674
Sum Composition
ACer 71:2;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)
OFKICXKVHGBUIA-OZGFACJDSA-N
InChi (Click to copy)
InChI=1S/C71H137NO5/c1-3-5-7-9-11-13-15-17-19-32-36-39-43-47-51-55-59-63-69(74)68(67-73)72-70(75)64-60-56-52-48-44-40-37-33-30-28-26-24-22-20-21-23-25-27-29-31-34-38-42-46-50-54-58-62-66-77-71(76)65-61-57-53-49-45-41-35-18-16-14-12-10-8-6-4-2/h12,14,18,35,68-69,73-74H,3-11,13,15-17,19-34,36-67H2,1-2H3,(H,72,75)/b14-12-,35-18-/t68-,69+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCCCC

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Unpublished data from J. Wray, Univ Manchester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
171120853

Calculated Physicochemical Properties

Heavy Atoms 77
Rings 0
Aromatic Rings 0
Rotatable Bonds 67
Van der Waals Molecular Volume 1281.25
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 23.68
Molar Refractivity 340.02

Admin

Created at
6th Apr 2020
Updated at
7th Apr 2020