Structure Database (LMSD)

H NH O O + N P _ O O O OH H
Common Name
SM(d16:1/17:0)
Systematic Name
N-(heptadecanoyl)-hexadecasphing-4-enine-1-phosphocholine
Synonyms
LM ID
LMSP03010037
Formula
C38H77N2O6P
Exact Mass
Calculate m/z
688.551926
Sum Composition
SM 33:1;O2
Abbrev Chains
SM 16:1;O2/17:0
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)
CGMZWBZSOINWHL-YPDYIYJKSA-N
InChi (Click to copy)
InChI=1S/C38H77N2O6P/c1-6-8-10-12-14-16-18-19-20-22-24-26-28-30-32-38(42)39-36(35-46-47(43,44)45-34-33-40(3,4)5)37(41)31-29-27-25-23-21-17-15-13-11-9-7-2/h29,31,36-37,41H,6-28,30,32-35H2,1-5H3,(H-,39,42,43,44)/b31-29+/t36-,37+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC

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

CHEBI ID
136272
PubChem CID
52931137
SwissLipids ID
SLM:000398011

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 755.25
Topological Polar Surface Area 107.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 10.82
Molar Refractivity 198.75

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Updated at
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