Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0501AC13
Common NameGalCer(d18:0/22:0)
Systematic NameN-(docosanoyl)-1-β-galactosyl-sphinganine
Synonyms-
Exact Mass
785.6745 (neutral)    Calculate m/z:
FormulaC46H91NO8
CategorySphingolipids [SP]
Main ClassNeutral glycosphingolipids [SP05]
Sub ClassSimple Glc series [SP0501]
AbbrevHexCer 40:0;O2
Abbrev ChainsGalCer 18:0;O2/22:0
PubChem CID90659809
CHEBI ID84706
SWISSLIPIDS IDSLM:000399047
InChIKeyBCRCIDJHDMYLDJ-PCLFXDIFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C46H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h39-41,43-46,48-49,51-53H,3-38H2,1-2H3,(H,47,50)/t39-,40+,41+,43-,44-,45+,46+/m0/s1
Click to highlight InChI
SMILES
[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC
Click to highlight SMILES
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms55Rings1Aromatic Rings0Rotatable Bonds40
 van der Waals
Molecular Volume
870.68Topological Polar
Surface Area
150.78Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
9
 logP12.53Molar
Refractivity
230.55