Structure database (LMSD)
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LM IDLMSP0601AE01
Common Name-
Systematic NameNeuAcα2-8NeuAcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms-
Exact Mass
1970.9936 (neutral)    Calculate m/z:
FormulaC88H154N4O44
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
AbbrevHex(4)-HexNAc-NeuAc(2)-Cer 34:1;O2
PubChem CID44261996
InChIKeyWISGREIPJFUXBY-ZVWBVZOXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C88H154N4O44/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-48(103)47(92-58(107)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)43-123-81-69(115)67(113)73(56(41-98)127-81)129-82-70(116)68(114)74(57(42-99)128-82)130-83-71(117)78(64(110)53(38-95)125-83)132-80-61(91-46(5)102)75(63(109)52(37-94)124-80)131-84-72(118)79(65(111)54(39-96)126-84)136-88(86(121)122)35-50(105)60(90-45(4)101)77(135-88)66(112)55(40-97)133-87(85(119)120)34-49(104)59(89-44(3)100)76(134-87)62(108)51(106)36-93/h30,32,47-57,59-84,93-99,103-106,108-118H,6-29,31,33-43H2,1-5H3,(H,89,100)(H,90,101)(H,91,102)(H,92,107)(H,119,120)(H,121,122)/b32-30+/t47-,48+,49?,50?,51+,52?,53?,54?,55+,56?,57?,59+,60+,61?,62+,63-,64-,65-,66+,67+,68+,69?,70?,71?,72?,73+,74-,75+,76?,77?,78-,79-,80-,81+,82-,83?,84-,87+,88-/m0/s1
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SMILES
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms136Rings7Aromatic Rings0Rotatable Bonds60
 van der Waals
Molecular Volume		1856.72Topological Polar
Surface Area		779.77Hydrogen
Bond Donors		28Hydrogen
Bond Acceptors		44
 logP6.62Molar
Refractivity		487.07