Structure Database (LMSD)
Common Name
SM(d18:1/22:1(13Z))-d9
Systematic Name
N-(13Z-docosenoyl)-sphing-4-enine-1-phosphocholine-d9
Synonyms
- N-erucoyl-D-erythro-sphingosylphosphorylcholine-d9
3D model of SM(d18:1/22:1(13Z))-d9
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
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Synthetic deuterated standard
String Representations
InChiKey (Click to copy)
VBFKEZGCUWHGSK-PAFWCHNCSA-N
InChi (Click to copy)
InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,36,38,43-44,48H,6-19,22-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b21-20-,38-36+/t43-,44+/m0/s1/i3D3,4D3,5D3
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])([H])(NC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
Aromatic Rings
Rotatable Bonds
41
Van der Waals Molecular Volume
873.71
Topological Polar Surface Area
107.92
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
13.32
Molar Refractivity
230.98
Admin
Created at
24th Mar 2025
Updated at
24th Mar 2025