Structure Database (LMSD)

Common Name
SM(d18:0/13:0)
Systematic Name
N-(tridecanoyl)-sphinganine-1-phosphocholine
Synonyms
LM ID
LMSP03010033
Formula
C36H75N2O6P
Exact Mass
Calculate m/z
662.536276
Sum Composition
SM 31:0;O2
Abbrev Chains
SM 18:0;O2/13:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Reactions

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ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Lipidomics reveals a remarkable diversity of lipids in human plasma,
J Lipid Res, 2010
Pubmed ID: 20671299

String Representations

InChiKey (Click to copy)
VFRRSDQDVJLDFT-OIDHKYIRSA-N
InChi (Click to copy)
InChI=1S/C36H75N2O6P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-35(39)34(33-44-45(41,42)43-32-31-38(3,4)5)37-36(40)30-28-26-24-22-17-15-13-11-9-7-2/h34-35,39H,6-33H2,1-5H3,(H-,37,40,41,42)/t34-,35+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC

Other Databases

PubChem CID
52931129
SwissLipids ID
SLM:000395876

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 723.29
Topological Polar Surface Area 107.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 10.26
Molar Refractivity 189.61

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Updated at
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