Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(d18:1/36:0)
Systematic Name
N-(36-(9Z,12Z-octadecadienoyloxy)-hexatriacontanoyl)-sphing-4E-enine
Synonyms
  • Cer[EOS]
  • N-(36-linoleoyloxy-hexatriacontanoyl)-sphing-4E-enine
  • Cer(d18:1/36:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040168
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

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
Acylceramides [SP0204]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Comparative profiling and comprehensive quantification of stratum corneum ceramides in humans and mice by LC/MS/MS.,
J Lipid Res, 2020
Pubmed ID: 32265320

String Representations

InChiKey (Click to copy)
YSDCYAVOYBTJPA-MZGGTXDNSA-N
InChi (Click to copy)
InChI=1S/C72H137NO5/c1-3-5-7-9-11-13-15-17-37-42-46-50-54-58-62-66-72(77)78-67-63-59-55-51-47-43-39-36-34-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-33-35-38-41-45-49-53-57-61-65-71(76)73-69(68-74)70(75)64-60-56-52-48-44-40-16-14-12-10-8-6-4-2/h11,13,17,37,60,64,69-70,74-75H,3-10,12,14-16,18-36,38-59,61-63,65-68H2,1-2H3,(H,73,76)/b13-11-,37-17-,64-60+/t69-,70+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
171120788

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
8th Jun 2020
Updated at
8th Jun 2020