Structure database (LMSD)

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LM IDLMSP0601AE05
Common Name-
Systematic NameNeuAcα2-8NeuAcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms-
Exact Mass
2083.1188 (neutral)    Calculate m/z:
FormulaC96H170N4O44
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
PubChem CID44262000
InChIKeyKGVFPTNFRXCVAM-QQCPHNSLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C96H170N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-
37-39-41-66(115)100-55(56(111)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)51-131-8
9-77(123)75(121)81(64(49-106)135-89)137-90-78(124)76(122)82(65(50-107)136-90)138
-91-79(125)86(72(118)61(46-103)133-91)140-88-69(99-54(5)110)83(71(117)60(45-102)
132-88)139-92-80(126)87(73(119)62(47-104)134-92)144-96(94(129)130)43-58(113)68(9
8-53(4)109)85(143-96)74(120)63(48-105)141-95(93(127)128)42-57(112)67(97-52(3)108
)84(142-95)70(116)59(114)44-101/h38,40,55-65,67-92,101-107,111-114,116-126H,6-37
,39,41-51H2,1-5H3,(H,97,108)(H,98,109)(H,99,110)(H,100,115)(H,127,128)(H,129,130
)/b40-38+/t55-,56+,57?,58?,59+,60?,61?,62?,63+,64?,65?,67+,68+,69?,70+,71-,72-,7
3-,74+,75+,76+,77?,78?,79?,80?,81+,82-,83+,84?,85?,86-,87-,88-,89+,90-,91?,92-,9
5+,96-/m0/s1
SMILES-
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms144Rings7Aromatic Rings0Rotatable Bonds68
 van der Waals
Molecular Volume
1995.12Topological Polar
Surface Area
779.77Hydrogen
Bond Donors
28Hydrogen
Bond Acceptors
44
 logP9.74Molar
Refractivity
524.01