Structure Database (LMSD)
Common Name
SM(d18:2/14:0)
Systematic Name
N-(tetradecanoyl)-4E,14Z-sphingadienine-1-phosphocholine
Synonyms
LM ID
LMSP03010034
Formula
Exact Mass
Calculate m/z
672.520626
Sum Composition
Abbrev Chains
SM 18:2;O2/14:0
Status
Active
3D model of SM(d18:2/14:0)
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)
PEJGMBUENJSLLH-RHAKMSQVSA-N
InChi (Click to copy)
InChI=1S/C37H73N2O6P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-36(40)35(34-45-46(42,43)44-33-32-39(3,4)5)38-37(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h10,12,28,30,35-36,40H,6-9,11,13-27,29,31-34H2,1-5H3,(H-,38,41,42,43)/b12-10-,30-28+/t35-,36+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC
References
Calculated Physicochemical Properties
Heavy Atoms
46
Rings
0
Aromatic Rings
0
Rotatable Bonds
33
Van der Waals Molecular Volume
735.31
Topological Polar Surface Area
107.92
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
10.20
Molar Refractivity
194.04
Admin
Created at
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Updated at
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