Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0601AA02
Common NameGM4(d18:1/18:0)
Systematic NameNeuAcα2-3Galβ-Cer(d18:1/18:0)
Synonyms-
Exact Mass
1018.6916 (neutral)    Calculate m/z:
FormulaC53H98N2O16
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
AbbrevNeuAcHexCer 36:1;O2
PubChem CID44261965
SWISSLIPIDS IDSLM:000485888
InChIKeyZZZGALYQBDIVPQ-IJQFSYRPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C53H98N2O16/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(62)55-39(40(59)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-68-51-48(65)50(47(64)43(36-57)69-51)71-53(52(66)67)34-41(60)45(54-38(3)58)49(70-53)46(63)42(61)35-56/h30,32,39-43,45-51,56-57,59-61,63-65H,4-29,31,33-37H2,1-3H3,(H,54,58)(H,55,62)(H,66,67)/b32-30+/t39-,40+,41?,42+,43?,45+,46+,47-,48?,49?,50-,51+,53-/m0/s1
Click to highlight InChI
SMILES
Click to highlight SMILES
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms71Rings2Aromatic Rings0Rotatable Bonds42
 van der Waals
Molecular Volume
1052.82Topological Polar
Surface Area
298.40Hydrogen
Bond Donors
11Hydrogen
Bond Acceptors
16
 logP9.92Molar
Refractivity
276.98