Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(d18:0/26:0)
Systematic Name
N-(26-(9Z,12Z-octadecadienoyloxy)-hexacosanoyl)-sphinganine
Synonyms
  • Cer[EODS]
  • N-(26-linoleoyloxy-hexacosanoyl)-sphinganine
  • Cer(d18:0/26:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040170
Formula
C62H119NO5
Exact Mass
Calculate m/z
957.908824
Sum Composition
ACer 62:2;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
Mus musculus (#10090)
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)
MLDOXBSOHLNXHQ-POPVMEIXSA-N
InChi (Click to copy)
InChI=1S/C62H119NO5/c1-3-5-7-9-11-13-15-17-27-32-36-40-44-48-52-56-62(67)68-57-53-49-45-41-37-33-29-26-24-22-20-18-19-21-23-25-28-31-35-39-43-47-51-55-61(66)63-59(58-64)60(65)54-50-46-42-38-34-30-16-14-12-10-8-6-4-2/h11,13,17,27,59-60,64-65H,3-10,12,14-16,18-26,28-58H2,1-2H3,(H,63,66)/b13-11-,27-17-/t59-,60+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)CCCCCCCCCCCCCCC

Other Databases

PubChem CID
171120771

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 0
Aromatic Rings 0
Rotatable Bonds 58
Van der Waals Molecular Volume 1125.55
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 20.17
Molar Refractivity 298.46

Admin

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