Structure database (LMSD)

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LM IDLMSP0601AD01
Common Name-
Systematic NameNeuAcα2-6(NeuAcα2-3)Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms-
Exact Mass
1970.9936 (neutral)    Calculate m/z:
FormulaC88H154N4O44
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
PubChem CID44261988
InChIKeyURIMVADBMGBYBI-UNPFOGHCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C88H154N4O44/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-48(102)47(92-58
(107)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-123-81-69(115)67(113)73(55(40-
97)127-81)130-82-70(116)68(114)74(56(41-98)128-82)131-83-71(117)78(65(111)54(39-
96)126-83)133-80-61(91-46(5)101)75(64(110)53(38-95)125-80)132-84-72(118)79(136-8
8(86(121)122)35-50(104)60(90-45(4)100)77(135-88)63(109)52(106)37-94)66(112)57(12
9-84)43-124-87(85(119)120)34-49(103)59(89-44(3)99)76(134-87)62(108)51(105)36-93/
h30,32,47-57,59-84,93-98,102-106,108-118H,6-29,31,33-43H2,1-5H3,(H,89,99)(H,90,1
00)(H,91,101)(H,92,107)(H,119,120)(H,121,122)/b32-30+/t47-,48+,49?,50?,51+,52+,5
3?,54?,55?,56?,57?,59+,60+,61?,62+,63+,64-,65-,66-,67+,68+,69?,70?,71?,72?,73+,7
4-,75+,76?,77?,78-,79-,80-,81+,82-,83?,84-,87+,88-/m0/s1
SMILES-
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