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
Classification
Category
Main Class
Sub Class
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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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
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
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Created at
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Updated at
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