Structure Database (LMSD)

Common Name
SM(d16:1/20:0)
Systematic Name
N-(eicosanoyl)-hexadecasphing-4-enine-1-phosphocholine
Synonyms
LM ID
LMSP03010052
Formula
C41H83N2O6P
Exact Mass
Calculate m/z
730.598876
Sum Composition
SM 36:1;O2
Abbrev Chains
SM 16:1;O2/20:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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)
CYAOJEYKBPRRNW-YJFXYUILSA-N
InChi (Click to copy)
InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC

Other Databases

CHEBI ID
138572
PubChem CID
52931165
SwissLipids ID
SLM:000398009

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 807.15
Topological Polar Surface Area 107.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 11.99
Molar Refractivity 212.61

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Updated at
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