LIPID MAPS

Structure Database (LMSD)

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Common Name

X4 ganglioside(d18:1/22:0)

Systematic Name

NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601FW04

Formula

C₁₂₃H₂₁₅N₅O₆₃

Exact Mass

Calculate m/z

2770.377393

Sum Composition

Hex(5)-HexNAc(3)-Fuc(3)-NeuAc-Cer 40:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

GDSCSLKXIQBCTH-ZVKFPKAPSA-N

InChi (Click to copy)

InChI=1S/C123H215N5O63/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-74(145)128-62(63(142)42-40-38-36-34-32-30-23-21-19-17-15-13-11-2)54-168-114-94(161)90(157)99(70(50-134)179-114)180-118-95(162)107(83(150)66(46-130)172-118)187-111-76(125-59(7)139)104(184-115-91(158)87(154)79(146)55(3)169-115)100(71(51-135)176-111)181-119-96(163)108(84(151)67(47-131)173-119)188-112-77(126-60(8)140)105(185-116-92(159)88(155)80(147)56(4)170-116)101(72(52-136)177-112)182-120-97(164)109(85(152)68(48-132)174-120)189-113-78(127-61(9)141)106(186-117-93(160)89(156)81(148)57(5)171-117)102(73(53-137)178-113)183-121-98(165)110(86(153)69(49-133)175-121)191-123(122(166)167)44-64(143)75(124-58(6)138)103(190-123)82(149)65(144)45-129/h40,42,55-57,62-73,75-121,129-137,142-144,146-165H,10-39,41,43-54H2,1-9H3,(H,124,138)(H,125,139)(H,126,140)(H,127,141)(H,128,145)(H,166,167)/b42-40+/t55-,56-,57-,62+,63-,64+,65-,66-,67-,68-,69-,70-,71-,72-,73-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87-,88-,89-,90-,91+,92+,93+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107+,108+,109+,110+,111+,112+,113+,114-,115-,116-,117-,118+,119+,120+,121+,123+/m1/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@]9(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C9)C(O)=O)[C@H]8O)[C@H](O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC