LIPID MAPS

Structure Database (LMSD)

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Common Name

GD1aa(d18:1/24:0)

Systematic Name

Galβ1-3(NeuAcα2-6)GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601BE05

Formula

C₉₀H₁₆₀N₄O₃₉

Exact Mass

Calculate m/z

1921.065981

Sum Composition

Hex(3)-HexNAc-NeuAc(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)

XTAMWCFFRPMCGA-KMMLTIIJSA-N

InChi (Click to copy)

InChI=1S/C90H160N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(108)94-54(55(103)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)49-122-84-75(116)73(114)77(61(47-98)125-84)128-86-76(117)82(133-90(88(120)121)43-57(105)66(92-52(4)101)81(132-90)69(110)59(107)45-96)78(62(48-99)126-86)129-83-67(93-53(5)102)79(130-85-74(115)72(113)70(111)60(46-97)124-85)71(112)63(127-83)50-123-89(87(118)119)42-56(104)65(91-51(3)100)80(131-89)68(109)58(106)44-95/h38,40,54-63,65-86,95-99,103-107,109-117H,6-37,39,41-50H2,1-5H3,(H,91,100)(H,92,101)(H,93,102)(H,94,108)(H,118,119)(H,120,121)/b40-38+/t54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,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@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC