Structure Database (LMSD)
Common Name
SM(d17:1/22:0)
Systematic Name
N-(docosanoyl)-heptadecasphing-4-enine-1-phosphocholine
Synonyms
LM ID
LMSP03010066
Formula
Exact Mass
Calculate m/z
772.645826
Sum Composition
Abbrev Chains
SM 17:1;O2/22:0
Status
Active
3D model of SM(d17:1/22:0)
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)
BEHLQMQPYDCEFC-QVDCKBILSA-N
InChi (Click to copy)
InChI=1S/C44H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-44(48)45-42(41-52-53(49,50)51-40-39-46(3,4)5)43(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h35,37,42-43,47H,6-34,36,38-41H2,1-5H3,(H-,45,48,49,50)/b37-35+/t42-,43+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
53
Rings
0
Aromatic Rings
0
Rotatable Bonds
41
Van der Waals Molecular Volume
859.05
Topological Polar Surface Area
107.92
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
13.16
Molar Refractivity
226.46
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Created at
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Updated at
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