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Structure Database (LMSD)

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Common Name

GQ1b(d18:1/16:0)

Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601AV01

Formula

C₁₀₄H₁₇₈N₆O₅₅

Exact Mass

Calculate m/z

2391.131619

Sum Composition

Hex(3)-HexNAc-NeuAc(4)-Cer 34:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

XEUDSAUSVFKFKV-SIEYVNCNSA-N

InChi (Click to copy)

InChI=1S/C104H178N6O55/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-55(124)54(110-68(131)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)48-150-94-81(139)80(138)84(66(46-117)153-94)155-96-83(141)92(165-104(100(148)149)39-59(128)72(108-52(6)122)90(163-104)79(137)65(45-116)159-102(98(144)145)37-57(126)70(106-50(4)120)88(161-102)75(133)61(130)41-112)85(67(47-118)154-96)156-93-73(109-53(7)123)86(76(134)62(42-113)151-93)157-95-82(140)91(77(135)63(43-114)152-95)164-103(99(146)147)38-58(127)71(107-51(5)121)89(162-103)78(136)64(44-115)158-101(97(142)143)36-56(125)69(105-49(3)119)87(160-101)74(132)60(129)40-111/h32,34,54-67,69-96,111-118,124-130,132-141H,8-31,33,35-48H2,1-7H3,(H,105,119)(H,106,120)(H,107,121)(H,108,122)(H,109,123)(H,110,131)(H,142,143)(H,144,145)(H,146,147)(H,148,149)/b34-32+/t54-,55+,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66+,67+,69+,70+,71+,72+,73+,74+,75+,76-,77-,78+,79+,80+,81+,82+,83+,84+,85-,86+,87+,88+,89+,90+,91-,92+,93-,94+,95-,96-,101+,102+,103-,104-/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC