Structure database (LMSD)

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LM IDLMSP0601AC06
Common Name-
Systematic NameNeuAcα2-3Galβ1-3(NeuAcα2-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms-
Exact Mass
2111.1501 (neutral)    Calculate m/z:
FormulaC98H174N4O44
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
PubChem CID44261985
InChIKeyFFODTMRGFGEWRR-VBNNZCRBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C98H174N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-
35-37-39-41-43-68(117)102-57(58(112)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52
-133-91-79(125)77(123)83(65(50-107)137-91)140-92-80(126)78(124)84(66(51-108)138-
92)141-93-81(127)88(74(120)63(48-105)135-93)143-90-71(101-56(5)111)85(76(122)67(
139-90)53-134-97(95(129)130)44-59(113)69(99-54(3)109)86(144-97)72(118)61(115)46-
103)142-94-82(128)89(75(121)64(49-106)136-94)146-98(96(131)132)45-60(114)70(100-
55(4)110)87(145-98)73(119)62(116)47-104/h40,42,57-67,69-94,103-108,112-116,118-1
28H,6-39,41,43-53H2,1-5H3,(H,99,109)(H,100,110)(H,101,111)(H,102,117)(H,129,130)
(H,131,132)/b42-40+/t57-,58+,59?,60?,61+,62+,63?,64?,65?,66?,67?,69+,70+,71?,72+
,73+,74-,75-,76-,77+,78+,79?,80?,81?,82?,83+,84-,85+,86?,87?,88-,89-,90-,91+,92-
,93?,94-,97+,98-/m0/s1
SMILES-
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms146Rings7Aromatic Rings0Rotatable Bonds70
 van der Waals
Molecular Volume
2029.72Topological Polar
Surface Area
779.77Hydrogen
Bond Donors
28Hydrogen
Bond Acceptors
44
 logP10.52Molar
Refractivity
533.24