Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(d22:1/27:0)
Systematic Name
N-(27-(9Z,12Z-octadecadienoyloxy)-heptacosanoyl)-docosasphing-4E-enine
Synonyms
  • Cer[EOS]
  • N-(27-linoleoyloxy-heptacosanoyl)-docosasphing-4E-enine
  • Cer(d22:1/27:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040072
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

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
Acylceramides [SP0204]

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Unpublished data from J. Wray, Univ Manchester

String Representations

InChiKey (Click to copy)
DNDQAFPRNVMECX-ZGPRXCIBSA-N
InChi (Click to copy)
InChI=1S/C67H127NO5/c1-3-5-7-9-11-13-15-17-19-28-32-35-39-43-47-51-55-59-65(70)64(63-69)68-66(71)60-56-52-48-44-40-36-33-29-26-24-22-20-21-23-25-27-30-34-38-42-46-50-54-58-62-73-67(72)61-57-53-49-45-41-37-31-18-16-14-12-10-8-6-4-2/h12,14,18,31,55,59,64-65,69-70H,3-11,13,15-17,19-30,32-54,56-58,60-63H2,1-2H3,(H,68,71)/b14-12-,31-18-,59-55+/t64-,65+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
171120860

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
2nd Apr 2020
Updated at
7th Apr 2020