Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(t18:1(6OH)/36:0)
Systematic Name
N-(36-(9Z,12Z-octadecadienoyloxy)-hexatriacontanoyl)-6R-hydroxy-sphing-4E-enine
Synonyms
  • Cer[EOH]
  • N-(36-linoleoyloxy-hexatriacontanoyl)-6-hydroxy-sphing-4E-enine
  • Cer(d18:1(6OH)/36:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040174
Formula
C72H137NO6
Exact Mass
Calculate m/z
1112.044589
Sum Composition
ACer 72:3;O4
Status
Curated
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)
OUIPNCZDRYHIQT-QERQZKGDSA-N
InChi (Click to copy)
InChI=1S/C72H137NO6/c1-3-5-7-9-11-13-15-16-36-40-43-47-51-55-59-63-72(78)79-66-60-56-52-48-44-41-38-35-33-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-32-34-37-39-42-46-50-54-58-62-71(77)73-69(67-74)70(76)65-64-68(75)61-57-53-49-45-14-12-10-8-6-4-2/h11,13,16,36,64-65,68-70,74-76H,3-10,12,14-15,17-35,37-63,66-67H2,1-2H3,(H,73,77)/b13-11-,36-16-,65-64+/t68-,69+,70-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCC

Other Databases

PubChem CID
171120882

Calculated Physicochemical Properties

Heavy Atoms 79
Rings 0
Aromatic Rings 0
Rotatable Bonds 67
Van der Waals Molecular Volume 1304.70
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 23.10
Molar Refractivity 346.44

Admin

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