Structure Database (LMSD)

Common Name
SM(d18:1/17:0)
Systematic Name
N-(heptadecanoyl)-sphing-4-enine-1-phosphocholine
Synonyms
LM ID
LMSP03010044
Formula
C40H81N2O6P
Exact Mass
Calculate m/z
716.583226
Sum Composition
SM 35:1;O2
Abbrev Chains
SM 18:1;O2/17:0
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)
YMQZQHIESOAPQH-JXGHDCMNSA-N
InChi (Click to copy)
InChI=1S/C40H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h31,33,38-39,43H,6-30,32,34-37H2,1-5H3,(H-,41,44,45,46)/b33-31+/t38-,39+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

CHEBI ID
84488
PubChem CID
46891763
SwissLipids ID
SLM:000395262
Cayman ID
25592

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 789.85
Topological Polar Surface Area 107.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 11.60
Molar Refractivity 207.99

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Created at
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Updated at
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