Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(d20:1/26:0)
Systematic Name
N-(26-(9Z,12Z-octadecadienoyloxy)-hexacosanoyl)-eicosasphing-4E-enine
Synonyms
  • Cer[EOS]
  • N-(26-linoleoyloxy-hexacosanoyl-eicosasphing-4E-enine
  • Cer(d20:1/26:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040050
Status
Active
Exact Mass
Calculate m/z
983.924474
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)
QDTAZJNBZYPELG-PFCXGVKMSA-N
InChi (Click to copy)
InChI=1S/C64H121NO5/c1-3-5-7-9-11-13-15-17-28-32-36-40-44-48-52-56-62(67)61(60-66)65-63(68)57-53-49-45-41-37-33-30-26-24-22-20-19-21-23-25-27-31-35-39-43-47-51-55-59-70-64(69)58-54-50-46-42-38-34-29-18-16-14-12-10-8-6-4-2/h12,14,18,29,52,56,61-62,66-67H,3-11,13,15-17,19-28,30-51,53-55,57-60H2,1-2H3,(H,65,68)/b14-12-,29-18-,56-52+/t61-,62+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCC

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Unpublished data from J. Wray, Univ Manchester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 70
Rings 0
Aromatic Rings 0
Rotatable Bonds 59
Van der Waals Molecular Volume 1157.51
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 20.72
Molar Refractivity 307.60

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Created at
2nd Apr 2020
Updated at
7th Apr 2020