Structure Database (LMSD)
Common Name
SM(d17:1/17:0)
Systematic Name
N-(heptadecanoyl)-heptadecasphing-4-enine-1-phosphocholine
Synonyms
LM ID
LMSP03010043
Formula
Exact Mass
Calculate m/z
702.567576
Sum Composition
Abbrev Chains
SM 17:1;O2/17:0
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of SM(d17:1/17:0)
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)
VJLGWXPICWQEGB-GWQJGLRPSA-N
InChi (Click to copy)
InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-39(43)40-37(36-47-48(44,45)46-35-34-41(3,4)5)38(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
48
Rings
0
Aromatic Rings
0
Rotatable Bonds
36
Van der Waals Molecular Volume
772.55
Topological Polar Surface Area
107.92
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
11.21
Molar Refractivity
203.37
Admin
Created at
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Updated at
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