Structure Database (LMSD)

Common Name
1-O-lignoceroyl-omega-linoleoyloxy-Cer(d18:1(6OH)/30:0)
Systematic Name
1-O-tetracosanoyl-N-(30-(9Z,12Z-octadecadienoyloxy)-triacontanoyl)-6-hydroxy-sphing-4E-enine
Synonyms
  • CER 1-O-E(EO)H
  • Cer(24:0
  • d18:1(6OH)/30:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040024
Status
Active
Exact Mass
Calculate m/z
1406.336854
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
VCLXYWKINZFBFP-PFUMWLQKSA-N
InChi (Click to copy)
InChI=1S/C92H175NO7/c1-4-7-10-13-16-19-22-25-27-28-29-37-41-44-48-52-57-62-67-72-77-82-92(98)100-86-88(89(95)84-83-87(94)79-74-69-64-59-54-24-21-18-15-12-9-6-3)93-90(96)80-75-70-65-60-55-50-47-43-40-38-35-33-31-30-32-34-36-39-42-45-49-53-58-63-68-73-78-85-99-91(97)81-76-71-66-61-56-51-46-26-23-20-17-14-11-8-5-2/h17,20,26,46,83-84,87-89,94-95H,4-16,18-19,21-25,27-45,47-82,85-86H2,1-3H3,(H,93,96)/b20-17-,46-26-,84-83+/t87?,88-,89+/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)=O)[C@H](O)/C=C/C(O)CCCCCCCCCCCCCC

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

Calculated Physicochemical Properties

Heavy Atoms 100
Rings 0
Aromatic Rings 0
Rotatable Bonds 87
Van der Waals Molecular Volume 1656.85
Topological Polar Surface Area 122.16
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 30.69
Molar Refractivity 439.10

Admin

Created at
30th Mar 2020
Updated at
7th Apr 2020