Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP05010041
Common NameDracontioside B
Systematic NameN-(2R-hydroxytetracosanoyl)-1-β-glucosyl-4R-hydroxy-8Z-octadecasphingenine
SynonymsGlcCer(t18:1(8Z)/24:0(2OH[R])); 1-O-glucopyranosyl-2-N-2'-hydroxytetracosanoyl-
8-sphingenine
Exact Mass
843.6799 (neutral)    Calculate m/z:
FormulaC48H93NO10
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
PubChem CID134812536
InChIKeyQZNIVVAKPLIDJX-PAJXWVGNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C48H93NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-3
6-41(52)47(57)49-39(38-58-48-46(56)45(55)44(54)42(37-50)59-48)43(53)40(51)35-33-
31-29-27-25-16-14-12-10-8-6-4-2/h27,29,39-46,48,50-56H,3-26,28,30-38H2,1-2H3,(H,
49,57)/b29-27-/t39-,40+,41+,42+,43-,44+,45?,46?,48+/m0/s1
SMILES[C@@]([C@]([H])(O)[C@H](O)CCC/C=C\CCCCCCCCC)(NC([C@H](O)CCCCCCCCCCCCCCCCCCCCCC)=
O)(CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)[H]
MS SpectraView MoNA MS spectra     
StatusActive
ReferencesQualitative on-line profiling of ceramides and cerebrosides by high performance liquid chromatography coupled with electrospray ionization ion trap tandem mass spectrometry: The case of Dracontium loretense. Journal of Pharmaceutical and Biomedical Analysis. Assunta Napolitano. Angelyne Benavides, Cosimo Pizza and Sonia Piacente. Volume 55, Issue 1, April 2011, pp. 23-30.
https://www.sciencedirect.com/science/article/pii/S0731708511000045
Calculated physicochemical properties (?):
 Heavy Atoms59Rings1Aromatic Rings0Rotatable Bonds41
 van der Waals
Molecular Volume
920.22Topological Polar
Surface Area
191.24Hydrogen
Bond Donors
8Hydrogen
Bond Acceptors
11
 logP11.60Molar
Refractivity
243.49