Structure database (LMSD)

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LM IDLMSP0601BG08
Common NameGalNAc-GD1a(d18:1/26:1(17Z))
Systematic NameGalNAcβ1-4(NeuAcα2-3)Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-
Cer(d18:1/26:1(17Z))
Synonyms-
Exact Mass
2150.1610 (neutral)    Calculate m/z:
FormulaC100H175N5O44
CategorySphingolipids [SP]
Main ClassAcidic glycosphingolipids [SP06]
Sub ClassGangliosides [SP0601]
AbbrevHex(3)-HexNAc(2)-NeuAc(2)-Cer 44:2;O2
PubChem CID44262227
InChIKeyCRIIVMKNOQKYFJ-PTFCHYRJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C100H175N5O44/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-70(122)105-59(60(117)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)54-136-94-81(129)80(128)84(67(51-110)139-94)142-95-82(130)90(148-99(97(132)133)45-61(118)71(101-55(3)113)88(146-99)75(123)63(120)47-106)86(69(53-112)140-95)144-93-74(104-58(6)116)87(78(126)66(50-109)138-93)145-96-83(131)91(85(68(52-111)141-96)143-92-73(103-57(5)115)79(127)77(125)65(49-108)137-92)149-100(98(134)135)46-62(119)72(102-56(4)114)89(147-100)76(124)64(121)48-107/h21-22,41,43,59-69,71-96,106-112,117-121,123-131H,7-20,23-40,42,44-54H2,1-6H3,(H,101,113)(H,102,114)(H,103,115)(H,104,116)(H,105,122)(H,132,133)(H,134,135)/b22-21-,43-41+/t59-,60+,61-,62-,63+,64+,65+,66+,67+,68+,69+,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)C)[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 Atoms149Rings7Aromatic Rings0Rotatable Bonds70
 van der Waals
Molecular Volume
2070.04Topological Polar
Surface Area
788.64Hydrogen
Bond Donors
28Hydrogen
Bond Acceptors
44
 logP10.44Molar
Refractivity
544.75