Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(d18:1/33:0)
Systematic Name
N-(33-(9Z,12Z-octadecadienoyloxy)-tritriacontanoyl)-sphing-4E-enine
Synonyms
  • Cer[EOS]
  • N-(33-linoleoyloxy-tritriacontanoyl)-sphing-4E-enine
  • Cer(d18:1/33:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040026
Status
Active
Exact Mass
Calculate m/z
1054.002724
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)
RBXVYKWBUXREPY-YHAQYXMISA-N
InChi (Click to copy)
InChI=1S/C69H131NO5/c1-3-5-7-9-11-13-15-17-34-39-43-47-51-55-59-63-69(74)75-64-60-56-52-48-44-40-36-33-31-29-27-25-23-21-19-18-20-22-24-26-28-30-32-35-38-42-46-50-54-58-62-68(73)70-66(65-71)67(72)61-57-53-49-45-41-37-16-14-12-10-8-6-4-2/h11,13,17,34,57,61,66-67,71-72H,3-10,12,14-16,18-33,35-56,58-60,62-65H2,1-2H3,(H,70,73)/b13-11-,34-17-,61-57+/t66-,67+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Comments
Submitted by J.Wray

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Unpublished data from J. Wray, Univ Manchester

Calculated Physicochemical Properties

Heavy Atoms 75
Rings 0
Aromatic Rings 0
Rotatable Bonds 64
Van der Waals Molecular Volume 1244.01
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 22.67
Molar Refractivity 330.69

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Created at
1st Apr 2020
Updated at
7th Apr 2020