Structure database (LMSD)

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LM IDLMSP0601AE03
Common Name-
Systematic NameNeuAcα2-8NeuAcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms-
Exact Mass
2027.0562 (neutral)    Calculate m/z:
FormulaC92H162N4O44
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
PubChem CID44261998
InChIKeyHRBWTTDWKXZYCA-ZMBUEXECSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C92H162N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-62(
111)96-51(52(107)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)47-127-85-73(119)71(1
17)77(60(45-102)131-85)133-86-74(120)72(118)78(61(46-103)132-86)134-87-75(121)82
(68(114)57(42-99)129-87)136-84-65(95-50(5)106)79(67(113)56(41-98)128-84)135-88-7
6(122)83(69(115)58(43-100)130-88)140-92(90(125)126)39-54(109)64(94-49(4)105)81(1
39-92)70(116)59(44-101)137-91(89(123)124)38-53(108)63(93-48(3)104)80(138-91)66(1
12)55(110)40-97/h34,36,51-61,63-88,97-103,107-110,112-122H,6-33,35,37-47H2,1-5H3
,(H,93,104)(H,94,105)(H,95,106)(H,96,111)(H,123,124)(H,125,126)/b36-34+/t51-,52+
,53?,54?,55+,56?,57?,58?,59+,60?,61?,63+,64+,65?,66+,67-,68-,69-,70+,71+,72+,73?
,74?,75?,76?,77+,78-,79+,80?,81?,82-,83-,84-,85+,86-,87?,88-,91+,92-/m0/s1
SMILES-
StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms140Rings7Aromatic Rings0Rotatable Bonds64
 van der Waals
Molecular Volume
1925.92Topological Polar
Surface Area
779.77Hydrogen
Bond Donors
28Hydrogen
Bond Acceptors
44
 logP8.18Molar
Refractivity
505.54