Structure Database (LMSD)

O O OH H O OH NH H
Common Name
omega-linoleoyloxy-Cer(d22:1/24:0)
Systematic Name
N-(24-(9Z,12Z-octadecadienoyloxy)-tetracosanoyl)-docosasphing-4E-enine
Synonyms
  • Cer[EOS]
  • N-(24-linoleoyloxy-tetracosanoyl)-docosasphing-4E-enine
  • Cer(d22:1/24:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040074
Formula
C64H121NO5
Exact Mass
Calculate m/z
983.924474
Sum Composition
ACer 64:3;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)
NULQBNJVDIRGNH-DKTVVNRFSA-N
InChi (Click to copy)
InChI=1S/C64H121NO5/c1-3-5-7-9-11-13-15-17-19-25-29-32-36-40-44-48-52-56-62(67)61(60-66)65-63(68)57-53-49-45-41-37-33-30-26-23-21-20-22-24-27-31-35-39-43-47-51-55-59-70-64(69)58-54-50-46-42-38-34-28-18-16-14-12-10-8-6-4-2/h12,14,18,28,52,56,61-62,66-67H,3-11,13,15-17,19-27,29-51,53-55,57-60H2,1-2H3,(H,65,68)/b14-12-,28-18-,56-52+/t61-,62+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCOC(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Unpublished data from J. Wray, Univ Manchester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
171120858

Calculated Physicochemical Properties

Heavy Atoms 70
Rings 0
Aromatic Rings 0
Rotatable Bonds 59
Van der Waals Molecular Volume 1157.51
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 20.72
Molar Refractivity 307.60

Admin

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