Structure Database (LMSD)
Common Name
SM(d20:1/23:0)
Systematic Name
N-(tricosanoyl)-eicosasphing-4-enine-1-phosphocholine
Synonyms
LM ID
LMSP03010087
Formula
Exact Mass
Calculate m/z
828.708426
Sum Composition
Abbrev Chains
SM 20:1;O2/23:0
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of SM(d20:1/23:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
String Representations
InChiKey (Click to copy)
BIVDVQLKILWMLN-BXMSAMRLSA-N
InChi (Click to copy)
InChI=1S/C48H97N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h39,41,46-47,51H,6-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/b41-39+/t46-,47+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
0
Aromatic Rings
0
Rotatable Bonds
45
Van der Waals Molecular Volume
928.25
Topological Polar Surface Area
107.92
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
14.72
Molar Refractivity
244.92
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Created at
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Updated at
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