Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP01080046
Common NamePenaresidin B
Systematic Name2S-((11S-hydroxy-13-methyltetradecyl)-4S-(hydroxymethyl)azetidin-3R-ol
Synonyms-
Exact Mass
329.2930 (neutral)    Calculate m/z:
FormulaC19H39NO3
CategorySphingolipids [SP]
Main ClassSphingoid bases [SP01]
Sub ClassSphingoid base analogs [SP0108]
PubChem CID11002018
InChIKeyGOJDAUFFWJKIPB-CADBVGFASA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H39NO3/c1-15(2)13-16(22)11-9-7-5-3-4-6-8-10-12-17-19(23)18(14-21)20-
17/h15-23H,3-14H2,1-2H3/t16-,17-,18-,19+/m0/s1
SMILESCC(C)C[C@@H](O)CCCCCCCCCC[C@@H]1N[C@@H](CO)[C@@H]1O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings1Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
362.27Topological Polar
Surface Area
72.72Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
3
 logP4.42Molar
Refractivity
97.97