Structure Database (LMSD)
Common Name
SM(d16:1/25:0)
Systematic Name
N-(pentacosanoyl)-hexadecasphing-4-enine-1-phosphocholine
Synonyms
LM ID
LMSP03010076
Formula
Exact Mass
Calculate m/z
800.677126
Sum Composition
Abbrev Chains
SM 16:1;O2/25:0
Status
Active
3D model of SM(d16:1/25:0)
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)
LQSSZIQDYCHSLD-NMIJJABPSA-N
InChi (Click to copy)
InChI=1S/C46H93N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-29-17-15-13-11-9-7-2/h37,39,44-45,49H,6-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b39-37+/t44-,45+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
0
Aromatic Rings
0
Rotatable Bonds
43
Van der Waals Molecular Volume
893.65
Topological Polar Surface Area
107.92
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
13.94
Molar Refractivity
235.69
Admin
Created at
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Updated at
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