Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(t22:0/32:0)
Systematic Name
N-(32-(9Z,12Z-octadecadienoyloxy)-dotriacontanoyl)-4R-hydroxy-docosasphinganine
Synonyms
  • Cer[EOP]
  • N-(32-linoleoyloxy-dotriacontanoyl)-docosaphytosphingosine
  • Cer(t22:0/32:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040165
Formula
C72H139NO6
Exact Mass
Calculate m/z
1114.060239
Sum Composition
ACer 72:2;O4
Status
Curated
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Unpublished data from J. Wray, Univ Manchester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)
XFCZEJKQOXXAIC-RGORTSGESA-N
InChi (Click to copy)
InChI=1S/C72H139NO6/c1-3-5-7-9-11-13-15-17-19-36-39-43-47-51-55-59-63-69(75)72(78)68(67-74)73-70(76)64-60-56-52-48-44-40-37-33-31-29-27-25-23-21-20-22-24-26-28-30-32-34-38-42-46-50-54-58-62-66-79-71(77)65-61-57-53-49-45-41-35-18-16-14-12-10-8-6-4-2/h12,14,18,35,68-69,72,74-75,78H,3-11,13,15-17,19-34,36-67H2,1-2H3,(H,73,76)/b14-12-,35-18-/t68-,69+,72-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
171120899

Calculated Physicochemical Properties

Heavy Atoms 79
Rings 0
Aromatic Rings 0
Rotatable Bonds 68
Van der Waals Molecular Volume 1307.34
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 23.33
Molar Refractivity 346.54

Admin

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