Structure Database (LMSD)
Common Name
SM(d18:0/18:1(9Z))
Systematic Name
N-(9Z-octadecenoyl)-sphinganine-1-phosphocholine
Synonyms
- C18:1DH Sphingomyelin
LM ID
LMSP03010031
Formula
Exact Mass
Calculate m/z
730.598876
Sum Composition
Abbrev Chains
SM 18:0;O2/18:1
Status
Active
3D model of SM(d18:0/18:1(9Z))
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)
XYLWKHKCYHMVMA-RVPJYPCXSA-N
InChi (Click to copy)
InChI=1S/C41H83N2O6P/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/h20-21,39-40,44H,6-19,22-38H2,1-5H3,(H-,42,45,46,47)/b21-20-/t39-,40+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
0
Aromatic Rings
0
Rotatable Bonds
38
Van der Waals Molecular Volume
807.15
Topological Polar Surface Area
107.92
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
11.99
Molar Refractivity
212.61
Reactions
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Created at
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Updated at
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