Structure Database (LMSD)

Common Name
N-palmitoyl-D-sphingosyl-1-(2-aminoethyl)phosphonate
Systematic Name
N-(hexadecanoyl)-sphing-4-enine-1-(2-aminoethylphosphonate)
Synonyms
LM ID
LMSP04000002
Status
Active
Exact Mass
Calculate m/z
644.525711
Formula


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
LGELCIQGWFLHHI-WSYRTZMQSA-N
InChi (Click to copy)
InChI=1S/C36H73N2O5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)34(33-43-44(41,42)32-31-37)38-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,34-35,39H,3-26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b29-27+/t34-,35+/m0/s1
SMILES (Click to copy)
C(CN)P(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)/C=C/CCCCCCCCCCCCC)(=O)O

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 711.86
Topological Polar Surface Area 121.88
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 11.33
Molar Refractivity 190.52

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Created at
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Updated at
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