Structure database (LMSD)

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LM IDLMSP0601AE04
Common Name-
Systematic NameNeuAcα2-8NeuAcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms-
Exact Mass
2055.0875 (neutral)    Calculate m/z:
FormulaC94H166N4O44
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
AbbrevHex(4)-HexNAc-NeuAc(2)-Cer 40:1;O2
PubChem CID44261999
InChIKeyJCFVYRCNSUJFRO-UOUIFQKESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C94H166N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-64(113)98-53(54(109)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)49-129-87-75(121)73(119)79(62(47-104)133-87)135-88-76(122)74(120)80(63(48-105)134-88)136-89-77(123)84(70(116)59(44-101)131-89)138-86-67(97-52(5)108)81(69(115)58(43-100)130-86)137-90-78(124)85(71(117)60(45-102)132-90)142-94(92(127)128)41-56(111)66(96-51(4)107)83(141-94)72(118)61(46-103)139-93(91(125)126)40-55(110)65(95-50(3)106)82(140-93)68(114)57(112)42-99/h36,38,53-63,65-90,99-105,109-112,114-124H,6-35,37,39-49H2,1-5H3,(H,95,106)(H,96,107)(H,97,108)(H,98,113)(H,125,126)(H,127,128)/b38-36+/t53-,54+,55-,56-,57+,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69-,70-,71-,72+,73+,74+,75+,76+,77+,78+,79+,80-,81+,82+,83+,84-,85-,86-,87+,88-,89+,90-,93+,94-/m0/s1
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SMILES
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(O[C@@]([H])([C@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C6)C(O)=O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms142Rings7Aromatic Rings0Rotatable Bonds66
 van der Waals
Molecular Volume
1960.52Topological Polar
Surface Area
779.77Hydrogen
Bond Donors
28Hydrogen
Bond Acceptors
48
 logP8.96Molar
Refractivity
514.78