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Structure Database (LMSD)

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Common Name

GQ1b(d18:1/26:0)

Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0601AV06

Formula

C₁₁₄H₁₉₈N₆O₅₅

Exact Mass

Calculate m/z

2531.288119

Sum Composition

Hex(3)-HexNAc-NeuAc(4)-Cer 44:1;O2

Status

Active (generated by computational methods)

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Classification

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String Representations

InChiKey (Click to copy)

ZUGYWYZGCLPXQF-ZRAZJGAOSA-N

InChi (Click to copy)

InChI=1S/C114H198N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-78(141)120-64(65(134)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)58-160-104-91(149)90(148)94(76(56-127)163-104)165-106-93(151)102(175-114(110(158)159)49-69(138)82(118-62(6)132)100(173-114)89(147)75(55-126)169-112(108(154)155)47-67(136)80(116-60(4)130)98(171-112)85(143)71(140)51-122)95(77(57-128)164-106)166-103-83(119-63(7)133)96(86(144)72(52-123)161-103)167-105-92(150)101(87(145)73(53-124)162-105)174-113(109(156)157)48-68(137)81(117-61(5)131)99(172-113)88(146)74(54-125)168-111(107(152)153)46-66(135)79(115-59(3)129)97(170-111)84(142)70(139)50-121/h42,44,64-77,79-106,121-128,134-140,142-151H,8-41,43,45-58H2,1-7H3,(H,115,129)(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,141)(H,152,153)(H,154,155)(H,156,157)(H,158,159)/b44-42+/t64-,65+,66-,67-,68-,69-,70+,71+,72+,73+,74+,75+,76+,77+,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-,111+,112+,113-,114-/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC