Structure Database (LMSD)

Common Name
SM(d18:0/26:0)
Systematic Name
N-(hexacosanoyl)-sphinganine-1-phosphocholine
Synonyms
  • C26DH Sphingomyelin
LM ID
LMSP03010026
Status
Active
Exact Mass
Calculate m/z
844.739726
Formula
Abbrev
Abbrev Chains
SM 18:0;O2/26:0



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)
JDLBFYGFHYCXMD-JYHRMSDVSA-N
InChi (Click to copy)
InChI=1S/C49H101N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h47-48,52H,6-46H2,1-5H3,(H-,50,53,54,55)/t47-,48+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC

References

Other Databases

CHEBI ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 0
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 948.19
Topological Polar Surface Area 107.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 15.33
Molar Refractivity 249.64

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Created at
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Updated at
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