Structure Database (LMSD)

Common Name
SM(d18:2/24:1)
Systematic Name
N-(15Z-tetracosenoyl)-4E,14Z-sphingadienine-1-phosphocholine
Synonyms
LM ID
LMSP03010080
Formula
C47H91N2O6P
Exact Mass
Calculate m/z
810.661476
Sum Composition
SM 42:3;O2
Abbrev Chains
SM 18:2;O2/24:1
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)
TXFLWJQVQCDUDZ-BRUGZULGSA-N
InChi (Click to copy)
InChI=1S/C47H91N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h11,13,20-21,38,40,45-46,50H,6-10,12,14-19,22-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b13-11-,21-20-,40-38+/t45-,46+/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)/C=C/CCCCCCCC/C=C\CCC

Other Databases

CHEBI ID
138578
PubChem CID
52931215

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 905.67
Topological Polar Surface Area 107.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 13.88
Molar Refractivity 240.12

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Created at
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Updated at
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