Structure Database (LMSD)

Common Name
SM(d18:1/26:1(17Z))
Systematic Name
N-(17Z-hexacosenoyl)-sphing-4-enine-1-phosphocholine
Synonyms
  • C26:1 Sphingomyelin
LM ID
LMSP03010009
Status
Active
Exact Mass
Calculate m/z
840.708426
Formula
Abbrev
Abbrev Chains
SM 18:1;O2/26:1


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)
YXEXWUZHFGYOHJ-UOJCCMJYSA-N
InChi (Click to copy)
InChI=1S/C49H97N2O6P/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/h20-21,40,42,47-48,52H,6-19,22-39,41,43-46H2,1-5H3,(H-,50,53,54,55)/b21-20-,42-40+/t47-,48+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 0
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 942.91
Topological Polar Surface Area 107.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 14.88
Molar Refractivity 249.45

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Created at
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Updated at
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