Structure Database (LMSD)

_ O H NH O O + N P O O OH H
Common Name
SM(d20:0/24:1)
Systematic Name
N-(15Z-tetracosenoyl)-eicosasphinganine-1-phosphocholine
Synonyms
LM ID
LMSP03010088
Formula
C49H99N2O6P
Exact Mass
Calculate m/z
842.724076
Sum Composition
SM 44:1;O2
Abbrev Chains
SM 20:0;O2/24:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Phosphosphingolipids [SP03]
Ceramide phosphocholines (sphingomyelins) [SP0301]

String Representations

InChiKey (Click to copy)
JWKOQODXKXAOQW-ALKNTWKZSA-N
InChi (Click to copy)
InChI=1S/C49H99N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h20,22,47-48,52H,6-19,21,23-46H2,1-5H3,(H-,50,53,54,55)/b22-20-/t47-,48+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCC

References

Other Databases

PubChem CID
52931231
SwissLipids ID
SLM:000398207

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 0
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 945.55
Topological Polar Surface Area 107.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 15.11
Molar Refractivity 249.54

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Created at
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Updated at
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