Structure Database (LMSD)

O O H OH O OH NH H
Common Name
omega-linoleoyloxy-Cer(d21:1/33:0)
Systematic Name
N-(33-(9Z,12Z-octadecadienoyloxy)-tritriacontanoyl)-heneicosasphing-4E-enine
Synonyms
  • Cer[EOS]
  • N-(33-linoleoyloxy-tritriacontanoyl)-heneicosasphing-4E-enine
  • Cer(d21:1/33:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040066
Formula
C72H137NO5
Exact Mass
Calculate m/z
1096.049674
Sum Composition
ACer 72:3;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)
GTDYWVRGPQTMPP-HWSMFMFWSA-N
InChi (Click to copy)
InChI=1S/C72H137NO5/c1-3-5-7-9-11-13-15-17-19-37-40-44-48-52-56-60-64-70(75)69(68-74)73-71(76)65-61-57-53-49-45-41-38-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-39-43-47-51-55-59-63-67-78-72(77)66-62-58-54-50-46-42-36-18-16-14-12-10-8-6-4-2/h12,14,18,36,60,64,69-70,74-75H,3-11,13,15-17,19-35,37-59,61-63,65-68H2,1-2H3,(H,73,76)/b14-12-,36-18-,64-60+/t69-,70+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCC

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Unpublished data from J. Wray, Univ Manchester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
171120849

Calculated Physicochemical Properties

Heavy Atoms 78
Rings 0
Aromatic Rings 0
Rotatable Bonds 67
Van der Waals Molecular Volume 1295.91
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 23.84
Molar Refractivity 344.54

Admin

Created at
2nd Apr 2020
Updated at
7th Apr 2020