Structure Database (LMSD)
Common Name
SM(d18:1/15:0)
Systematic Name
N-(pentadecanoyl)-sphing-4-enine-1-phosphocholine
Synonyms
LM ID
LMSP03010038
Formula
Exact Mass
Calculate m/z
688.551926
Sum Composition
Abbrev Chains
SM 18:1;O2/15:0
Status
Active
3D model of SM(d18:1/15:0)
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)
LQINJRUGTUOHGS-YPDYIYJKSA-N
InChi (Click to copy)
InChI=1S/C38H77N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-37(41)36(35-46-47(43,44)45-34-33-40(3,4)5)39-38(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h29,31,36-37,41H,6-28,30,32-35H2,1-5H3,(H-,39,42,43,44)/b31-29+/t36-,37+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
47
Rings
0
Aromatic Rings
0
Rotatable Bonds
35
Van der Waals Molecular Volume
755.25
Topological Polar Surface Area
107.92
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
10.82
Molar Refractivity
198.75
Reactions
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Created at
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Updated at
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