Structure Database (LMSD)

Common Name
1-O-stearoyl-omega-linoleoyloxy-Cer(t18:0(4OH,6OH)/32:0)
Systematic Name
1-O-octadecanoyl-N-(32-(9Z,12Z-octadecadienoyloxy)-dotriacontanoyl)-4-hydroxysphinganine
Synonyms
  • CER 1-O-E(EO)T
  • Cer(18:0
  • t18:0(4OH,6OH)/32:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040025
Formula
C86H165NO8
Exact Mass
Calculate m/z
1340.253519
Sum Composition
ACer 86:3;O6
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)
Comprehensive characterization and simultaneous analysis of overall lipids in reconstructed human epidermis using NPLC/HR-MSn: 1-O-E (EO) Cer, a new ceramide subclass.,
Anal Bioanal Chem, 2020
Pubmed ID: 31858168

String Representations

InChiKey (Click to copy)
HPEQDOMWVRCCNH-HHKLOGFGSA-N
InChi (Click to copy)
InChI=1S/C86H165NO8/c1-4-7-10-13-16-19-22-24-41-46-50-55-60-65-70-75-84(91)94-77-72-67-62-57-52-48-44-40-38-36-34-32-30-28-26-27-29-31-33-35-37-39-43-45-49-54-59-64-69-74-83(90)87-81(86(93)82(89)78-80(88)73-68-63-58-53-21-18-15-12-9-6-3)79-95-85(92)76-71-66-61-56-51-47-42-25-23-20-17-14-11-8-5-2/h16,19,24,41,80-82,86,88-89,93H,4-15,17-18,20-23,25-40,42-79H2,1-3H3,(H,87,90)/b19-16-,41-24-/t80?,81-,82?,86-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)=O)[C@H](O)C(O)CC(O)CCCCCCCCCCCC

Other Databases

PubChem CID
171118826

Calculated Physicochemical Properties

Heavy Atoms 95
Rings 0
Aromatic Rings 0
Rotatable Bonds 82
Van der Waals Molecular Volume 1564.48
Topological Polar Surface Area 142.39
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 27.83
Molar Refractivity 413.39

Admin

Created at
30th Mar 2020
Updated at
1st Feb 2021