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Structure Database (LMSD)

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Common Name

GQ1b(d18:1/24:0)

Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601AV05

Formula

C₁₁₂H₁₉₄N₆O₅₅

Exact Mass

Calculate m/z

2503.256819

Sum Composition

Hex(3)-HexNAc-NeuAc(4)-Cer 42:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

KAIMSZGEMMRZNX-NEVHZRMISA-N

InChi (Click to copy)

InChI=1S/C112H194N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-76(139)118-62(63(132)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)56-158-102-89(147)88(146)92(74(54-125)161-102)163-104-91(149)100(173-112(108(156)157)47-67(136)80(116-60(6)130)98(171-112)87(145)73(53-124)167-110(106(152)153)45-65(134)78(114-58(4)128)96(169-110)83(141)69(138)49-120)93(75(55-126)162-104)164-101-81(117-61(7)131)94(84(142)70(50-121)159-101)165-103-90(148)99(85(143)71(51-122)160-103)172-111(107(154)155)46-66(135)79(115-59(5)129)97(170-111)86(144)72(52-123)166-109(105(150)151)44-64(133)77(113-57(3)127)95(168-109)82(140)68(137)48-119/h40,42,62-75,77-104,119-126,132-138,140-149H,8-39,41,43-56H2,1-7H3,(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,139)(H,150,151)(H,152,153)(H,154,155)(H,156,157)/b42-40+/t62-,63+,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-,109+,110+,111-,112-/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]([C@@H]([C@@H]([C@H]3NC(C)=O)O[C@H]3[C@H](O)[C@@H](O[C@]4(O[C@@]([H])([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)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@@H](O)[C@@H](CO)O3)O)CO)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=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