Structure Database (LMSD)
Common Name
SM(d18:2/22:1)
Systematic Name
N-(13Z-docosenoyl)-4E,14Z-sphingadienine-1-phosphocholine
Synonyms
LM ID
LMSP03010070
Formula
Exact Mass
Calculate m/z
782.630176
Sum Composition
Abbrev Chains
SM 18:2;O2/22:1
Status
Curated
3D model of SM(d18:2/22:1)
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)
FMJPKVXVBYILLP-FTRJIJDXSA-N
InChi (Click to copy)
InChI=1S/C45H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h11,13,20-21,36,38,43-44,48H,6-10,12,14-19,22-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b13-11-,21-20-,38-36+/t43-,44+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
0
Aromatic Rings
0
Rotatable Bonds
40
Van der Waals Molecular Volume
871.07
Topological Polar Surface Area
107.92
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
13.10
Molar Refractivity
230.89
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Created at
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Updated at
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