Structure Database (LMSD)

O O H OH O OH NH H
Common Name
omega-linoleoyloxy-Cer(d22:1/31:0)
Systematic Name
N-(31-(9Z,12Z-octadecadienoyloxy)-hentriacontanoyl)-docosasphing-4E-enine
Synonyms
  • Cer[EOS]
  • N-(31-linoleoyloxy-hentriacontanoyl)-docosasphing-4E-enine
  • Cer(d22:1/31:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040068
Formula
C71H135NO5
Exact Mass
Calculate m/z
1082.034024
Sum Composition
ACer 71:3;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)
WYKYQEXTHXPXRR-CUZWDYSNSA-N
InChi (Click to copy)
InChI=1S/C71H135NO5/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/h12,14,18,35,59,63,68-69,73-74H,3-11,13,15-17,19-34,36-58,60-62,64-67H2,1-2H3,(H,72,75)/b14-12-,35-18-,63-59+/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)/C=C/CCCCCCCCCCCCCCCCC

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Unpublished data from J. Wray, Univ Manchester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
171120864

Calculated Physicochemical Properties

Heavy Atoms 77
Rings 0
Aromatic Rings 0
Rotatable Bonds 66
Van der Waals Molecular Volume 1278.61
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 23.45
Molar Refractivity 339.92

Admin

Created at
2nd Apr 2020
Updated at
7th Apr 2020