LIPID MAPS

Structure Database (LMSD)

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Common Name

X4 ganglioside(d18:1/24:0)

Systematic Name

NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601FW05

Formula

C₁₂₅H₂₁₉N₅O₆₃

Exact Mass

Calculate m/z

2798.40869

Sum Composition

Hex(5)-HexNAc(3)-Fuc(3)-NeuAc-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)

FNVZCBVXSWJGRZ-DFJWZHEKSA-N

InChi (Click to copy)

InChI=1S/C125H219N5O63/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-76(147)130-64(65(144)44-42-40-38-36-34-32-23-21-19-17-15-13-11-2)56-170-116-96(163)92(159)101(72(52-136)181-116)182-120-97(164)109(85(152)68(48-132)174-120)189-113-78(127-61(7)141)106(186-117-93(160)89(156)81(148)57(3)171-117)102(73(53-137)178-113)183-121-98(165)110(86(153)69(49-133)175-121)190-114-79(128-62(8)142)107(187-118-94(161)90(157)82(149)58(4)172-118)103(74(54-138)179-114)184-122-99(166)111(87(154)70(50-134)176-122)191-115-80(129-63(9)143)108(188-119-95(162)91(158)83(150)59(5)173-119)104(75(55-139)180-115)185-123-100(167)112(88(155)71(51-135)177-123)193-125(124(168)169)46-66(145)77(126-60(6)140)105(192-125)84(151)67(146)47-131/h42,44,57-59,64-75,77-123,131-139,144-146,148-167H,10-41,43,45-56H2,1-9H3,(H,126,140)(H,127,141)(H,128,142)(H,129,143)(H,130,147)(H,168,169)/b44-42+/t57-,58-,59-,64+,65-,66+,67-,68-,69-,70-,71-,72-,73-,74-,75-,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+,122+,123+,125+/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC