Structure database (LMSD)

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LM IDLMSP0601BX08
Common NameGalNAc-GD1a(Neu5Ac/Neu5Gc)(d18:1/26:1(17Z))
Systematic NameGalNAcβ1-4(NeuAcα2-3)Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-
Cer(d18:1/26:1(17Z))
Synonyms-
Exact Mass
2166.1559 (neutral)    Calculate m/z:
FormulaC100H175N5O45
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
AbbrevHex(3)-HexNAc(2)-NeuAc-NeuGc-Cer 44:2;O2
PubChem CID44262363
InChIKeyWWHXPDZMSWOQCS-UMDQOOSCSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C100H175N5O45/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-69(122)104-58(59(117)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)54-137-94-81(130)80(129)84(66(50-110)140-94)143-95-82(131)90(149-100(98(135)136)45-61(119)72(105-70(123)53-113)89(148-100)76(125)63(121)47-107)86(68(52-112)141-95)145-93-74(103-57(5)116)87(78(127)65(49-109)139-93)146-96-83(132)91(85(67(51-111)142-96)144-92-73(102-56(4)115)79(128)77(126)64(48-108)138-92)150-99(97(133)134)44-60(118)71(101-55(3)114)88(147-99)75(124)62(120)46-106/h20-21,40,42,58-68,71-96,106-113,117-121,124-132H,6-19,22-39,41,43-54H2,1-5H3,(H,101,114)(H,102,115)(H,103,116)(H,104,122)(H,105,123)(H,133,134)(H,135,136)/b21-20-,42-40+/t58-,59+,60-,61-,62+,63+,64+,65+,66+,67+,68+,71+,72+,73+,74+,75+,76+,77-,78-,79+,80+,81+,82+,83+,84+,85-,86-,87+,88+,89+,90+,91+,92-,93-,94+,95-,96-,99-,100-/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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive (generated by computational methods)
Calculated physicochemical properties (?):
 Heavy Atoms150Rings7Aromatic Rings0Rotatable Bonds71
 van der Waals
Molecular Volume
2078.83Topological Polar
Surface Area
808.87Hydrogen
Bond Donors
29Hydrogen
Bond Acceptors
45
 logP9.70Molar
Refractivity
546.65