Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(d19:0/34:0)
Systematic Name
N-(34-(9Z,12Z-octadecadienoyloxy)-tetratriacontanoyl)-nonadecasphinganine
Synonyms
  • Cer[EODS]
  • N-(34-linoleoyloxy-tetratriacontanoyl)-nonadecasphinganine
  • N-(34-linoleoyloxy-tetratriacontanoyl)-nonadecadihydrosphingosine
  • Cer(d19:0/34:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040112
Formula
C71H137NO5
Exact Mass
Calculate m/z
1084.049674
Sum Composition
ACer 71:2;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Unpublished data from J. Wray, Univ Manchester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)
XJDWLNLMPSPFDZ-UVTUKWFRSA-N
InChi (Click to copy)
InChI=1S/C71H137NO5/c1-3-5-7-9-11-13-15-17-36-41-45-49-53-57-61-65-71(76)77-66-62-58-54-50-46-42-38-35-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-37-40-44-48-52-56-60-64-70(75)72-68(67-73)69(74)63-59-55-51-47-43-39-18-16-14-12-10-8-6-4-2/h11,13,17,36,68-69,73-74H,3-10,12,14-16,18-35,37-67H2,1-2H3,(H,72,75)/b13-11-,36-17-/t68-,69+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)CCCCCCCCCCCCCCCC

Other Databases

PubChem CID
171120799

Calculated Physicochemical Properties

Heavy Atoms 77
Rings 0
Aromatic Rings 0
Rotatable Bonds 67
Van der Waals Molecular Volume 1281.25
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 23.68
Molar Refractivity 340.02

Admin

Created at
3rd Apr 2020
Updated at
7th Apr 2020