Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(t18:0/33:0)
Systematic Name
N-(33-(9Z,12Z-octadecadienoyloxy)-tritriacontanoyl)-4R-hydroxysphinganine
Synonyms
  • Cer[EOP]
  • N-(33-linoleoyloxy-tritriacontanoyl)-phytosphingosine
  • Cer(t18:0/33:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040177
Formula
C69H133NO6
Exact Mass
Calculate m/z
1072.013289
Sum Composition
ACer 69:2;O4
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)
ZZSVWEFFCWUZNU-ZQBIEUCDSA-N
InChi (Click to copy)
InChI=1S/C69H133NO6/c1-3-5-7-9-11-13-15-17-34-38-42-46-50-54-58-62-68(74)76-63-59-55-51-47-43-39-36-33-31-29-27-25-23-21-19-18-20-22-24-26-28-30-32-35-37-41-45-49-53-57-61-67(73)70-65(64-71)69(75)66(72)60-56-52-48-44-40-16-14-12-10-8-6-4-2/h11,13,17,34,65-66,69,71-72,75H,3-10,12,14-16,18-33,35-64H2,1-2H3,(H,70,73)/b13-11-,34-17-/t65-,66+,69-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC

Other Databases

PubChem CID
171120876

Calculated Physicochemical Properties

Heavy Atoms 76
Rings 0
Aromatic Rings 0
Rotatable Bonds 65
Van der Waals Molecular Volume 1255.44
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 22.16
Molar Refractivity 332.69

Admin

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