Structure Database (LMSD)

Systematic Name
N-(tetradecanoyl)-sphing-4-enine-1-(2-aminoethylphosphonate)
Synonyms
LM ID
LMSP04000001
Status
Active
Exact Mass
Calculate m/z
616.494411
Formula


Download as...
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)
RLFHFEZNEPOFGM-DMVJVELGSA-N
InChi (Click to copy)
InChI=1S/C34H69N2O5P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-33(37)32(31-41-42(39,40)30-29-35)36-34(38)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,32-33,37H,3-24,26,28-31,35H2,1-2H3,(H,36,38)(H,39,40)/b27-25+/t32-,33+/m0/s1
SMILES (Click to copy)
C(CN)P(OC[C@]([H])(NC(=O)CCCCCCCCCCCCC)[C@]([H])(O)/C=C/CCCCCCCCCCCCC)(=O)O

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 677.26
Topological Polar Surface Area 121.88
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 10.55
Molar Refractivity 181.29

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Created at
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Updated at
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