LIPID MAPS

Structure Database (LMSD)

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Common Name

GT2(d18:1/26:0)

Systematic Name

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

Synonyms

LM ID

LMSP0601AO06

Formula

C₉₇H₁₇₁N₅O₄₂

Exact Mass

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2078.139875

Sum Composition

Hex(2)-HexNAc-NeuAc(3)-Cer 44:1;O2

Status

Computationally Generated

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

AKJZASNVZXDDQJ-CTELTEJBSA-N

InChi (Click to copy)

InChI=1S/C97H171N5O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-70(118)102-59(60(113)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)54-133-90-81(125)80(124)83(68(52-107)135-90)137-91-82(126)88(84(69(53-108)136-91)138-89-74(101-58(6)112)79(123)76(120)65(49-104)134-89)144-97(94(131)132)47-63(116)73(100-57(5)111)87(143-97)78(122)67(51-106)140-96(93(129)130)46-62(115)72(99-56(4)110)86(142-96)77(121)66(50-105)139-95(92(127)128)45-61(114)71(98-55(3)109)85(141-95)75(119)64(117)48-103/h41,43,59-69,71-91,103-108,113-117,119-126H,7-40,42,44-54H2,1-6H3,(H,98,109)(H,99,110)(H,100,111)(H,101,112)(H,102,118)(H,127,128)(H,129,130)(H,131,132)/b43-41+/t59-,60+,61-,62-,63-,64+,65+,66+,67+,68+,69+,71+,72+,73+,74+,75+,76-,77+,78+,79+,80+,81+,82+,83+,84-,85+,86+,87+,88+,89-,90+,91-,95+,96+,97-/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)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[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)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