Structure Database (LMSD)
Common Name
SM(d18:1/18:1(9Z))-d9
Systematic Name
N-(9Z-octadecenoyl-15,15,16,16,17,17,18,18,18-d9)-sphing-4-enine-1-phosphocholine
Synonyms
- N-oleoyl(d9)-D-erythro-sphingosylphosphorylcholine
3D model of SM(d18:1/18:1(9Z))-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)
NBEADXWAAWCCDG-QDQXMKQESA-N
InChi (Click to copy)
InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b21-20-,34-32+/t39-,40+/m0/s1/i1D3,6D2,8D2,10D2
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCC/C=C\CCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
Aromatic Rings
Rotatable Bonds
37
Van der Waals Molecular Volume
804.51
Topological Polar Surface Area
107.92
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
11.76
Molar Refractivity
212.51
Admin
Created at
19th Mar 2025
Updated at
19th Mar 2025