Structure Database (LMSD)
Common Name
SM(d17:0/27:0)
Systematic Name
N-(heptacosanoyl)-heptadecasphinganine-1-phosphocholine
Synonyms
LM ID
LMSP03010089
Formula
Exact Mass
Calculate m/z
844.739726
Sum Composition
Abbrev Chains
SM 17:0;O2/27:0
Status
Curated
3D model of SM(d17:0/27:0)
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
String Representations
InChiKey (Click to copy)
AZHLANJXIOWBJU-JYHRMSDVSA-N
InChi (Click to copy)
InChI=1S/C49H101N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-19-17-15-13-11-9-7-2/h47-48,52H,6-46H2,1-5H3,(H-,50,53,54,55)/t47-,48+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
58
Rings
0
Aromatic Rings
0
Rotatable Bonds
47
Van der Waals Molecular Volume
948.19
Topological Polar Surface Area
107.92
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
15.33
Molar Refractivity
249.64
Admin
Created at
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Updated at
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