Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0601AA01
Common NameGM4(d18:1/16:0)
Systematic NameNeuAcα2-3Galβ-Cer(d18:1/16:0)
Synonyms-
Exact Mass
990.6603 (neutral)    Calculate m/z:
FormulaC51H94N2O16
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
PubChem CID44261964
SWISSLIPIDS IDSLM:000485884
InChIKeyPKLSFJOTJYLMTM-CGAFSULGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C51H94N2O16/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(57)37(53-42(60)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-66-49-46(63)48(45(62)41(34-55)67-49)69-51(50(64)65)32-39(58)43(52-36(3)56)47(68-51)44(61)40(59)33-54/h28,30,37-41,43-49,54-55,57-59,61-63H,4-27,29,31-35H2,1-3H3,(H,52,56)(H,53,60)(H,64,65)/b30-28+/t37-,38+,39?,40+,41?,43+,44+,45-,46?,47?,48-,49+,51-/m0/s1
Click to highlight InChI
SMILES
Click to highlight SMILES
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms69Rings2Aromatic Rings0Rotatable Bonds40
 van der Waals
Molecular Volume
1018.22Topological Polar
Surface Area
298.40Hydrogen
Bond Donors
11Hydrogen
Bond Acceptors
16
 logP9.14Molar
Refractivity
267.75