Structure Database (LMSD)

O O OH H O OH NH H
Common Name
omega-linoleoyloxy-Cer(d18:1/31:0)
Systematic Name
N-(31-(9Z,12Z-octadecadienoyloxy)-hentriacontanoyl)-sphing-4E-enine
Synonyms
  • Cer[EOS]
  • N-(31-linoleoyloxy-hentriacontanoyl)-sphing-4E-enine
  • Cer(d18:1/31:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040028
Formula
C67H127NO5
Exact Mass
Calculate m/z
1025.971424
Sum Composition
ACer 67:3;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)
OSIPRUQXJTXGLS-VBQPEABDSA-N
InChi (Click to copy)
InChI=1S/C67H127NO5/c1-3-5-7-9-11-13-15-17-32-37-41-45-49-53-57-61-67(72)73-62-58-54-50-46-42-38-34-31-29-27-25-23-21-19-18-20-22-24-26-28-30-33-36-40-44-48-52-56-60-66(71)68-64(63-69)65(70)59-55-51-47-43-39-35-16-14-12-10-8-6-4-2/h11,13,17,32,55,59,64-65,69-70H,3-10,12,14-16,18-31,33-54,56-58,60-63H2,1-2H3,(H,68,71)/b13-11-,32-17-,59-55+/t64-,65+/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/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Unpublished data from J. Wray, Univ Manchester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
171120784

Calculated Physicochemical Properties

Heavy Atoms 73
Rings 0
Aromatic Rings 0
Rotatable Bonds 62
Van der Waals Molecular Volume 1209.41
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 21.89
Molar Refractivity 321.46

Admin

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