Structure Database (LMSD)
Common Name
SM(d18:0/12:0)
Systematic Name
N-(dodecanoyl)-sphinganine-1-phosphocholine
Synonyms
LM ID
LMSP03010079
Formula
Exact Mass
Calculate m/z
648.520626
Sum Composition
Abbrev Chains
SM 18:0;O2/12:0
Status
Active
3D model of SM(d18:0/12:0)
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
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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String Representations
InChiKey (Click to copy)
AAKFURSPBCUAIO-SZAHLOSFSA-N
InChi (Click to copy)
InChI=1S/C35H73N2O6P/c1-6-8-10-12-14-16-17-18-19-21-22-24-26-28-34(38)33(32-43-44(40,41)42-31-30-37(3,4)5)36-35(39)29-27-25-23-20-15-13-11-9-7-2/h33-34,38H,6-32H2,1-5H3,(H-,36,39,40,41)/t33-,34+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
0
Aromatic Rings
0
Rotatable Bonds
33
Van der Waals Molecular Volume
705.99
Topological Polar Surface Area
107.92
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
9.87
Molar Refractivity
185.00
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Created at
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Updated at
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