Structure Database (LMSD)

O O OH H O OH NH H
Common Name
omega-linoleoyloxy-Cer(d16:0/34:0)
Systematic Name
N-(34-(9Z,12Z-octadecadienoyloxy)-tetratriacontanoyl)-hexadecasphinganine
Synonyms
  • Cer[EODS]
  • 34-linoleoyl-tetratriacontanoyl-hexadecasphinganine
  • 34-linoleoyl-tetratriacontanoyl-hexadecadihydrosphingosine
  • Cer(d16:0/34:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040108
Formula
C68H131NO5
Exact Mass
Calculate m/z
1042.002724
Sum Composition
ACer 68:2;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)
KIXCGXBBMDBYON-NWSNTQBKSA-N
InChi (Click to copy)
InChI=1S/C68H131NO5/c1-3-5-7-9-11-13-15-16-34-38-42-46-50-54-58-62-68(73)74-63-59-55-51-47-43-39-36-33-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-32-35-37-41-45-49-53-57-61-67(72)69-65(64-70)66(71)60-56-52-48-44-40-14-12-10-8-6-4-2/h11,13,16,34,65-66,70-71H,3-10,12,14-15,17-33,35-64H2,1-2H3,(H,69,72)/b13-11-,34-16-/t65-,66+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)CCCCCCCCCCCCC

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Unpublished data from J. Wray, Univ Manchester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
171120751

Calculated Physicochemical Properties

Heavy Atoms 74
Rings 0
Aromatic Rings 0
Rotatable Bonds 64
Van der Waals Molecular Volume 1229.35
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 22.51
Molar Refractivity 326.17

Admin

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