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Structure Database (LMSD)

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Common Name

GQ1b(d18:1/20:0)

Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601AV03

Formula

C₁₀₈H₁₈₆N₆O₅₅

Exact Mass

Calculate m/z

2447.194219

Sum Composition

Hex(3)-HexNAc-NeuAc(4)-Cer 38:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

RBAGTJDWPHHICE-SHUAISDYSA-N

InChi (Click to copy)

InChI=1S/C108H186N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-72(135)114-58(59(128)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)52-154-98-85(143)84(142)88(70(50-121)157-98)159-100-87(145)96(169-108(104(152)153)43-63(132)76(112-56(6)126)94(167-108)83(141)69(49-120)163-106(102(148)149)41-61(130)74(110-54(4)124)92(165-106)79(137)65(134)45-116)89(71(51-122)158-100)160-97-77(113-57(7)127)90(80(138)66(46-117)155-97)161-99-86(144)95(81(139)67(47-118)156-99)168-107(103(150)151)42-62(131)75(111-55(5)125)93(166-107)82(140)68(48-119)162-105(101(146)147)40-60(129)73(109-53(3)123)91(164-105)78(136)64(133)44-115/h36,38,58-71,73-100,115-122,128-134,136-145H,8-35,37,39-52H2,1-7H3,(H,109,123)(H,110,124)(H,111,125)(H,112,126)(H,113,127)(H,114,135)(H,146,147)(H,148,149)(H,150,151)(H,152,153)/b38-36+/t58-,59+,60-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,73+,74+,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-,105+,106+,107-,108-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC