Structure Database (LMSD)

O OH O OH H O OH NH H
Common Name
omega-linoleoyloxy-Cer(t21:0/29:0)
Systematic Name
N-(29-(9Z,12Z-octadecadienoyloxy)-nonacosanoyl)-4R-hydroxy-eicosasphinganine
Synonyms
  • Cer[EOP]
  • N-(29-linoleoyloxy-nonacosanoyl)-eicosaphytosphingosine
  • Cer(t21:0/29:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040159
Formula
C68H131NO6
Exact Mass
Calculate m/z
1057.997639
Sum Composition
ACer 68:2;O4
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)
CSAOHUNICQIOFL-VELPXWPCSA-N
InChi (Click to copy)
InChI=1S/C68H131NO6/c1-3-5-7-9-11-13-15-17-31-35-39-43-47-51-55-59-65(71)68(74)64(63-70)69-66(72)60-56-52-48-44-40-36-33-29-27-25-23-21-19-20-22-24-26-28-30-34-38-42-46-50-54-58-62-75-67(73)61-57-53-49-45-41-37-32-18-16-14-12-10-8-6-4-2/h12,14,18,32,64-65,68,70-71,74H,3-11,13,15-17,19-31,33-63H2,1-2H3,(H,69,72)/b14-12-,32-18-/t64-,65+,68-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)[C@H](O)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Unpublished data from J. Wray, Univ Manchester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
171120891

Calculated Physicochemical Properties

Heavy Atoms 75
Rings 0
Aromatic Rings 0
Rotatable Bonds 64
Van der Waals Molecular Volume 1238.14
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 21.76
Molar Refractivity 328.07

Admin

Created at
7th Apr 2020
Updated at
7th Apr 2020