Structure Database (LMSD)

_ O H NH O O + N P O O OH H
Common Name
SM(d18:0/26:0)
Systematic Name
N-(hexacosanoyl)-sphinganine-1-phosphocholine
Synonyms
  • C26DH Sphingomyelin
LM ID
LMSP03010026
Formula
C49H101N2O6P
Exact Mass
Calculate m/z
844.739726
Sum Composition
SM 44:0;O2
Abbrev Chains
SM 18:0;O2/26:0
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)
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
85022
PubChem CID
44260136
SwissLipids ID
SLM:000395864

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

Reactions

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Reactions graph legend

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Created at
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Updated at
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