Structure Database (LMSD)

O O OH H O OH NH H
Common Name
omega-linoleoyloxy-Cer(d22:1/26:0)
Systematic Name
N-(26-(9Z,12Z-octadecadienoyloxy)-hexacosanoyl)-docosasphing-4E-enine
Synonyms
  • Cer[EOS]
  • N-(26-linoleoyloxy-hexacosanoyl)-docosasphing-4E-enine
  • Cer(d22:1/26:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040073
Formula
C66H125NO5
Exact Mass
Calculate m/z
1011.955774
Sum Composition
ACer 66:3;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)
ZHRVAVAYNYOYFO-MUHNVLTLSA-N
InChi (Click to copy)
InChI=1S/C66H125NO5/c1-3-5-7-9-11-13-15-17-19-27-31-34-38-42-46-50-54-58-64(69)63(62-68)67-65(70)59-55-51-47-43-39-35-32-28-25-23-21-20-22-24-26-29-33-37-41-45-49-53-57-61-72-66(71)60-56-52-48-44-40-36-30-18-16-14-12-10-8-6-4-2/h12,14,18,30,54,58,63-64,68-69H,3-11,13,15-17,19-29,31-53,55-57,59-62H2,1-2H3,(H,67,70)/b14-12-,30-18-,58-54+/t63-,64+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCOC(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Unpublished data from J. Wray, Univ Manchester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
171120859

Calculated Physicochemical Properties

Heavy Atoms 72
Rings 0
Aromatic Rings 0
Rotatable Bonds 61
Van der Waals Molecular Volume 1192.11
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 21.50
Molar Refractivity 316.84

Admin

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