Structure Database (LMSD)

Common Name
SM(d18:2/20:0)
Systematic Name
N-(eicosanoyl)-4E,14Z-sphingadienine-1-phosphocholine
Synonyms
LM ID
LMSP03010060
Formula
C43H85N2O6P
Exact Mass
Calculate m/z
756.614526
Sum Composition
SM 38:2;O2
Abbrev Chains
SM 18:2;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)
AVRBPMOVOVMYAM-PQTKZFJVSA-N
InChi (Click to copy)
InChI=1S/C43H85N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-43(47)44-41(40-51-52(48,49)50-39-38-45(3,4)5)42(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h11,13,34,36,41-42,46H,6-10,12,14-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b13-11-,36-34+/t41-,42+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC

Other Databases

PubChem CID
52931181

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 839.11
Topological Polar Surface Area 107.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 12.54
Molar Refractivity 221.75

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Updated at
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