Structure Database (LMSD)

O O H OH O OH NH H
Common Name
omega-linoleoyloxy-Cer(d18:2/30:0)
Systematic Name
N-(30-(9Z,12Z-octadecadienoyloxy)-triacontanoyl)-4E,14Z-sphingadienine
Synonyms
  • Cer[EOSD]
  • Cer(d18:2/30:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040179
Formula
C66H123NO5
Exact Mass
Calculate m/z
1009.940124
Sum Composition
ACer 66:4;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)
RQSVWZFTQZXZFY-MMMAJSCNSA-N
InChi (Click to copy)
InChI=1S/C66H123NO5/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-34-16-14-12-10-8-6-4-2/h8,10-11,13,17,31,54,58,63-64,68-69H,3-7,9,12,14-16,18-30,32-53,55-57,59-62H2,1-2H3,(H,67,70)/b10-8-,13-11-,31-17-,58-54+/t63-,64+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC

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

Other Databases

PubChem CID
171120789

Calculated Physicochemical Properties

Heavy Atoms 72
Rings 0
Aromatic Rings 0
Rotatable Bonds 60
Van der Waals Molecular Volume 1189.47
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 21.28
Molar Refractivity 316.74

Admin

Created at
19th Jun 2020
Updated at
19th Jun 2020