LIPID MAPS

Structure Database (LMSD)

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Common Name

X3 ganglioside(d18:1/26:1(17Z))

Systematic Name

NeuAcα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601FU08

Formula

C₁₂₁H₂₁₁N₅O₅₉

Exact Mass

Calculate m/z

2678.36643

Sum Composition

Hex(5)-HexNAc(3)-Fuc(2)-NeuAc-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

VMRRUPJAENKSAD-JDBKOHNRSA-N

InChi (Click to copy)

InChI=1S/C121H211N5O59/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-76(143)126-64(65(140)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)57-164-113-94(157)91(154)100(73(54-133)174-113)176-117-95(158)106(84(147)68(49-128)168-117)181-110-78(123-61(6)137)88(151)99(72(53-132)171-110)175-116-96(159)107(85(148)69(50-129)167-116)182-111-79(124-62(7)138)104(179-114-92(155)89(152)81(144)58(3)165-114)101(74(55-134)172-111)177-118-97(160)108(86(149)70(51-130)169-118)183-112-80(125-63(8)139)105(180-115-93(156)90(153)82(145)59(4)166-115)102(75(56-135)173-112)178-119-98(161)109(87(150)71(52-131)170-119)185-121(120(162)163)47-66(141)77(122-60(5)136)103(184-121)83(146)67(142)48-127/h23-24,43,45,58-59,64-75,77-119,127-135,140-142,144-161H,9-22,25-42,44,46-57H2,1-8H3,(H,122,136)(H,123,137)(H,124,138)(H,125,139)(H,126,143)(H,162,163)/b24-23-,45-43+/t58-,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+,121+/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]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC