LIPID MAPS

Structure Database (LMSD)

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Common Name

GD1a (NeuAc/NeuGc)(d18:1/24:1(15Z))

Systematic Name

NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601BV07

Formula

C₉₀H₁₅₈N₄O₄₀

Exact Mass

Calculate m/z

1935.045246

Sum Composition

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

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Main

Classification

String Representations

InChiKey (Click to copy)

URMKXMMJPUPDGM-BAUFZSLISA-N

InChi (Click to copy)

InChI=1S/C90H158N4O40/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-63(109)93-53(54(104)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)50-123-84-73(116)72(115)76(61(47-99)126-84)128-86-75(118)82(134-90(88(121)122)42-56(106)66(94-64(110)49-101)80(132-90)69(112)58(108)44-96)77(62(48-100)127-86)129-83-67(92-52(4)103)78(70(113)59(45-97)124-83)130-85-74(117)81(71(114)60(46-98)125-85)133-89(87(119)120)41-55(105)65(91-51(3)102)79(131-89)68(111)57(107)43-95/h19-20,37,39,53-62,65-86,95-101,104-108,111-118H,5-18,21-36,38,40-50H2,1-4H3,(H,91,102)(H,92,103)(H,93,109)(H,94,110)(H,119,120)(H,121,122)/b20-19-,39-37+/t53-,54+,55-,56-,57+,58+,59+,60+,61+,62+,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)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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC