Structure Database (LMSD)
Common Name
SM(d16:1/20:1)
Systematic Name
N-(11Z-eicosenoyl)-hexadecasphing-4-enine-1-phosphocholine
Synonyms
LM ID
LMSP03010048
Formula
Exact Mass
Calculate m/z
728.583226
Sum Composition
Abbrev Chains
SM 16:1;O2/20:1
Status
Active
3D model of SM(d16:1/20:1)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
YTBRKOHFRDWGKO-XZNYDZQTSA-N
InChi (Click to copy)
InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h19-20,32,34,39-40,44H,6-18,21-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b20-19-,34-32+/t39-,40+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCC/C=C\CCCCCCCC)=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
J Lipid Res, 2010
Pubmed ID:
20671299
DOI:
10.1194/jlr.M009449
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
0
Aromatic Rings
0
Rotatable Bonds
37
Van der Waals Molecular Volume
804.51
Topological Polar Surface Area
107.92
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
11.76
Molar Refractivity
212.51
Admin
Created at
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Updated at
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