LIPID MAPS

Structure Database (LMSD)

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Common Name

GalNAc-GD1a(Neu5Ac/Neu5Gc)(d18:1/18:0)

Systematic Name

GalNAcβ1-4(NeuAcα2-3)Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601BX02

Formula

C₉₂H₁₆₁N₅O₄₅

Exact Mass

Calculate m/z

2056.04637

Sum Composition

Hex(3)-HexNAc(2)-NeuAc-NeuGc-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

KWXXJWDGMABQBY-GQBMOMEASA-N

InChi (Click to copy)

InChI=1S/C92H161N5O45/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-61(114)96-50(51(109)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)46-129-86-73(122)72(121)76(58(42-102)132-86)135-87-74(123)82(141-92(90(127)128)37-53(111)64(97-62(115)45-105)81(140-92)68(117)55(113)39-99)78(60(44-104)133-87)137-85-66(95-49(5)108)79(70(119)57(41-101)131-85)138-88-75(124)83(77(59(43-103)134-88)136-84-65(94-48(4)107)71(120)69(118)56(40-100)130-84)142-91(89(125)126)36-52(110)63(93-47(3)106)80(139-91)67(116)54(112)38-98/h32,34,50-60,63-88,98-105,109-113,116-124H,6-31,33,35-46H2,1-5H3,(H,93,106)(H,94,107)(H,95,108)(H,96,114)(H,97,115)(H,125,126)(H,127,128)/b34-32+/t50-,51+,52-,53-,54+,55+,56+,57+,58+,59+,60+,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 (Click to copy)

[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC