Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMSP0601AC04
Common Name-
Systematic NameNeuAcα2-3Galβ1-3(NeuAcα2-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms-
Exact Mass
2055.0875 (neutral)    Calculate m/z:
FormulaC94H166N4O44
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
PubChem CID44261983
InChIKeyCPAAFCPKBAFSSP-RUTITIBVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C94H166N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-
39-64(113)98-53(54(108)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-129-87-75(12
1)73(119)79(61(46-103)133-87)136-88-76(122)74(120)80(62(47-104)134-88)137-89-77(
123)84(70(116)59(44-101)131-89)139-86-67(97-52(5)107)81(72(118)63(135-86)49-130-
93(91(125)126)40-55(109)65(95-50(3)105)82(140-93)68(114)57(111)42-99)138-90-78(1
24)85(71(117)60(45-102)132-90)142-94(92(127)128)41-56(110)66(96-51(4)106)83(141-
94)69(115)58(112)43-100/h36,38,53-63,65-90,99-104,108-112,114-124H,6-35,37,39-49
H2,1-5H3,(H,95,105)(H,96,106)(H,97,107)(H,98,113)(H,125,126)(H,127,128)/b38-36+/
t53-,54+,55?,56?,57+,58+,59?,60?,61?,62?,63?,65+,66+,67?,68+,69+,70-,71-,72-,73+
,74+,75?,76?,77?,78?,79+,80-,81+,82?,83?,84-,85-,86-,87+,88-,89?,90-,93+,94-/m0/
s1
SMILES-
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms142Rings7Aromatic Rings0Rotatable Bonds66
 van der Waals
Molecular Volume
1960.52Topological Polar
Surface Area
779.77Hydrogen
Bond Donors
28Hydrogen
Bond Acceptors
44
 logP8.96Molar
Refractivity
514.78