Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(d18:1/35:0)
Systematic Name
N-(35-(9Z,12Z-octadecadienoyloxy)-pentatriacontanoyl)-sphing-4E-enine
Synonyms
  • Cer[EOS]
  • N-(35-linoleoyloxy-pentatriacontanoyl)-sphing-4E-enine
  • Cer(d18:1/35:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040167
Formula
C71H135NO5
Exact Mass
Calculate m/z
1082.034024
Sum Composition
ACer 71:3;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)
HGYQRBQRFIAYGB-REMQULSXSA-N
InChi (Click to copy)
InChI=1S/C71H135NO5/c1-3-5-7-9-11-13-15-17-36-41-45-49-53-57-61-65-71(76)77-66-62-58-54-50-46-42-38-35-33-31-29-27-25-23-21-19-18-20-22-24-26-28-30-32-34-37-40-44-48-52-56-60-64-70(75)72-68(67-73)69(74)63-59-55-51-47-43-39-16-14-12-10-8-6-4-2/h11,13,17,36,59,63,68-69,73-74H,3-10,12,14-16,18-35,37-58,60-62,64-67H2,1-2H3,(H,72,75)/b13-11-,36-17-,63-59+/t68-,69+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
171120787

Calculated Physicochemical Properties

Heavy Atoms 77
Rings 0
Aromatic Rings 0
Rotatable Bonds 66
Van der Waals Molecular Volume 1278.61
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 23.45
Molar Refractivity 339.92

Admin

Created at
8th Jun 2020
Updated at
8th Jun 2020