Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP01030001
Common NamePhytosphingosine
Systematic Name4R-hydroxysphinganine
Synonyms4-hydroxysphinganine
Exact Mass
317.2930 (neutral)    Calculate m/z:
FormulaC18H39NO3
CategorySphingolipids [SP]
Main ClassSphingoid bases [SP01]
Sub Class4-Hydroxysphinganines (Phytosphingosines) [SP0103]
PubChem CID122121
KEGG IDC12144
HMDB IDHMDB0004610
CHEBI ID46961
SWISSLIPIDS IDSLM:000000386
CAYMAN ID20217
InChIKeyAERBNCYCJBRYDG-KSZLIROESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16
-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1
SMILESOC[C@]([H])(N)[C@]([H])(O)[C@@](O)([H])CCCCCCCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms22Rings0Aromatic Rings0Rotatable Bonds16
 van der Waals
Molecular Volume
357.33Topological Polar
Surface Area
86.71Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
3
 logP4.26Molar
Refractivity
94.80