LIPID MAPS

Structure Database (LMSD)

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Common Name

GD1a (NeuGc/NeuGc)(d18:1/24:0)

Systematic Name

NeuGcα2-3Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601CQ05

Formula

C₉₀H₁₆₀N₄O₄₁

Exact Mass

Calculate m/z

1953.055811

Sum Composition

Hex(3)-HexNAc-NeuGc(2)-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

KCABXFJLOJWTAM-GLMLDJRTSA-N

InChi (Click to copy)

InChI=1S/C90H160N4O41/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-62(109)92-52(53(104)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)50-124-84-73(117)72(116)76(60(46-99)127-84)129-86-75(119)82(135-90(88(122)123)41-55(106)66(94-64(111)49-102)80(133-90)69(113)57(108)43-96)77(61(47-100)128-86)130-83-67(91-51(3)103)78(70(114)58(44-97)125-83)131-85-74(118)81(71(115)59(45-98)126-85)134-89(87(120)121)40-54(105)65(93-63(110)48-101)79(132-89)68(112)56(107)42-95/h36,38,52-61,65-86,95-102,104-108,112-119H,4-35,37,39-50H2,1-3H3,(H,91,103)(H,92,109)(H,93,110)(H,94,111)(H,120,121)(H,122,123)/b38-36+/t52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,65+,66+,67+,68+,69+,70-,71-,72+,73+,74+,75+,76+,77-,78+,79+,80+,81-,82+,83-,84+,85-,86-,89-,90-/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](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC