Structure Database (LMSD)

P H NH O O + N _ O O O OH H
Common Name
SM(d17:1/24:0)
Systematic Name
N-(tetracosanoyl)-heptadecasphing-4-enine-1-phosphocholine
Synonyms
LM ID
LMSP03010077
Formula
C46H93N2O6P
Exact Mass
Calculate m/z
800.677126
Sum Composition
SM 41:1;O2
Abbrev Chains
SM 17:1;O2/24:0
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)
NBEKBSIOEMQZTN-NMIJJABPSA-N
InChi (Click to copy)
InChI=1S/C46H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h37,39,44-45,49H,6-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b39-37+/t44-,45+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCC

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

Other Databases

PubChem CID
52931213

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 893.65
Topological Polar Surface Area 107.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 13.94
Molar Refractivity 235.69

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Updated at
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