Structure Database (LMSD)

Common Name
SM(d18:2/16:0)
Systematic Name
N-(hexadecanoyl)-4E,14Z-sphingadienine-1-phosphocholine
Synonyms
LM ID
LMSP03010090
Formula
C39H77N2O6P
Exact Mass
Calculate m/z
700.551926
Sum Composition
SM 34:2;O2
Abbrev Chains
SM 18:2;O2/16:0
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)
YLWSJLLZUHSIEA-CKSUKHGVSA-N
InChi (Click to copy)
InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h10,12,30,32,37-38,42H,6-9,11,13-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b12-10-,32-30+/t37-,38+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC

Other Databases

PubChem CID
52931235

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 769.91
Topological Polar Surface Area 107.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 10.98
Molar Refractivity 203.28

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Updated at
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