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Structure Database (LMSD)

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Common Name

GQ1b(d18:1/22:0)

Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601AV04

Formula

C₁₁₀H₁₉₀N₆O₅₅

Exact Mass

Calculate m/z

2475.225519

Sum Composition

Hex(3)-HexNAc-NeuAc(4)-Cer 40:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

XMGSOTAETFJXKE-RNFKGFJSSA-N

InChi (Click to copy)

InChI=1S/C110H190N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-74(137)116-60(61(130)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)54-156-100-87(145)86(144)90(72(52-123)159-100)161-102-89(147)98(171-110(106(154)155)45-65(134)78(114-58(6)128)96(169-110)85(143)71(51-122)165-108(104(150)151)43-63(132)76(112-56(4)126)94(167-108)81(139)67(136)47-118)91(73(53-124)160-102)162-99-79(115-59(7)129)92(82(140)68(48-119)157-99)163-101-88(146)97(83(141)69(49-120)158-101)170-109(105(152)153)44-64(133)77(113-57(5)127)95(168-109)84(142)70(50-121)164-107(103(148)149)42-62(131)75(111-55(3)125)93(166-107)80(138)66(135)46-117/h38,40,60-73,75-102,117-124,130-136,138-147H,8-37,39,41-54H2,1-7H3,(H,111,125)(H,112,126)(H,113,127)(H,114,128)(H,115,129)(H,116,137)(H,148,149)(H,150,151)(H,152,153)(H,154,155)/b40-38+/t60-,61+,62-,63-,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,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+,101-,102-,107+,108+,109-,110-/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC