Structure database (LMSD)

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LM IDLMSP0601AA05
Common NameGM4(d18:1/24:0)
Systematic NameNeuAcα2-3Galβ-Cer(d18:1/24:0)
Synonyms-
Exact Mass
1102.7855 (neutral)    Calculate m/z:
FormulaC59H110N2O16
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
PubChem CID44261968
SWISSLIPIDS IDSLM:000485892
InChIKeyLZCFSJRMQJBARN-RGOLAECZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C59H110N2O16/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-3
5-37-39-50(68)61-45(46(65)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)43-74-57-54(7
1)56(53(70)49(42-63)75-57)77-59(58(72)73)40-47(66)51(60-44(3)64)55(76-59)52(69)4
8(67)41-62/h36,38,45-49,51-57,62-63,65-67,69-71H,4-35,37,39-43H2,1-3H3,(H,60,64)
(H,61,68)(H,72,73)/b38-36+/t45-,46+,47?,48+,49?,51+,52+,53-,54?,55?,56-,57+,59-/
m0/s1
SMILES-
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms77Rings2Aromatic Rings0Rotatable Bonds48
 van der Waals
Molecular Volume
1156.62Topological Polar
Surface Area
298.40Hydrogen
Bond Donors
11Hydrogen
Bond Acceptors
16
 logP12.26Molar
Refractivity
304.68