LIPID MAPS

Structure Database (LMSD)

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Common Name

GP1c(d18:1/26:0)

Systematic Name

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

Synonyms

LM ID

LMSP0601AX06

Formula

C₁₂₅H₂₁₅N₇O₆₃

Exact Mass

Calculate m/z

2822.383538

Sum Composition

Hex(3)-HexNAc-NeuAc(5)-Cer 44:1;O2

Status

Computationally Generated

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

GHJCTLBGIZPQCN-JXFXVWFZSA-N

InChi (Click to copy)

InChI=1S/C125H215N7O63/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-84(156)132-68(69(148)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)61-178-113-99(165)98(164)102(82(59-140)181-113)183-115-101(167)111(195-125(120(176)177)51-74(153)89(130-66(7)146)109(193-125)97(163)81(58-139)188-123(118(172)173)49-72(151)87(128-64(5)144)107(191-123)95(161)79(56-137)186-121(116(168)169)47-70(149)85(126-62(3)142)105(189-121)91(157)75(154)52-133)103(83(60-141)182-115)184-112-90(131-67(8)147)104(93(159)77(54-135)179-112)185-114-100(166)110(94(160)78(55-136)180-114)194-124(119(174)175)50-73(152)88(129-65(6)145)108(192-124)96(162)80(57-138)187-122(117(170)171)48-71(150)86(127-63(4)143)106(190-122)92(158)76(155)53-134/h43,45,68-83,85-115,133-141,148-155,157-167H,9-42,44,46-61H2,1-8H3,(H,126,142)(H,127,143)(H,128,144)(H,129,145)(H,130,146)(H,131,147)(H,132,156)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)/b45-43+/t68-,69+,70-,71-,72-,73-,74-,75+,76+,77+,78+,79+,80+,81+,82+,83+,85+,86+,87+,88+,89+,90+,91+,92+,93-,94-,95+,96+,97+,98+,99+,100+,101+,102+,103-,104+,105+,106+,107+,108+,109+,110-,111+,112-,113+,114-,115-,121+,122+,123+,124-,125-/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[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