Structure database (LMSD)

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LM IDLMSP04000001
Common Name-
Systematic NameN-(tetradecanoyl)-sphing-4-enine-1-(2-aminoethylphosphonate)
Synonyms-
Exact Mass
616.4944 (neutral)    Calculate m/z:
FormulaC34H69N2O5P
CategorySphingolipids [SP]
Main ClassPhosphonosphingolipids [SP04]
Sub Class-
PubChem CID5283605
InChIKeyRLFHFEZNEPOFGM-DMVJVELGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
C(CN)P(OC[C@]([H])(NC(=O)CCCCCCCCCCCCC)[C@]([H])(O)/C=C/CCCCCCCCCCCCC)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms42Rings0Aromatic Rings0Rotatable Bonds32
 van der Waals
Molecular Volume
677.26Topological Polar
Surface Area
121.88Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP10.55Molar
Refractivity
181.29