Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(t21:1(6OH)/28:0)
Systematic Name
N-(28-(9Z,12Z-octadecadienoyloxy)-octacosanoyl)-6R-hydroxy-heneicosasphing-4E-enine
Synonyms
  • Cer[EOH]
  • N-(28-linoleoyloxy-octacosanoyl)-6-hydroxy-heneicosasphing-4E-enine
  • Cer(d21:1(6OH)/28:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040095
Formula
C67H127NO6
Exact Mass
Calculate m/z
1041.966339
Sum Composition
ACer 67:3;O4
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Unpublished data from J. Wray, Univ Manchester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)
XVSSRCNTZLZSOC-DJIMRRSGSA-N
InChi (Click to copy)
InChI=1S/C67H127NO6/c1-3-5-7-9-11-13-15-17-29-34-38-42-46-50-54-58-67(73)74-61-55-51-47-43-39-35-31-28-26-24-22-20-18-19-21-23-25-27-30-33-37-41-45-49-53-57-66(72)68-64(62-69)65(71)60-59-63(70)56-52-48-44-40-36-32-16-14-12-10-8-6-4-2/h11,13,17,29,59-60,63-65,69-71H,3-10,12,14-16,18-28,30-58,61-62H2,1-2H3,(H,68,72)/b13-11-,29-17-,60-59+/t63-,64+,65-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCCCCC

Other Databases

PubChem CID
171120838

Calculated Physicochemical Properties

Heavy Atoms 74
Rings 0
Aromatic Rings 0
Rotatable Bonds 62
Van der Waals Molecular Volume 1218.20
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 21.15
Molar Refractivity 323.36

Admin

Created at
3rd Apr 2020
Updated at
4th May 2020