LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601GU01

Formula

C₁₀₅H₁₈₃N₅O₅₇

Exact Mass

Calculate m/z

2426.1575

Sum Composition

Hex(6)-HexNAc(3)-NeuGc-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

JQMMDHKTWFKOAR-OHZPDJFKSA-N

InChi (Click to copy)

InChI=1S/C105H183N5O57/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-51(124)50(109-63(127)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)45-148-98-81(141)79(139)89(61(43-119)157-98)162-101-82(142)91(71(131)55(37-113)152-101)163-96-67(107-48(4)122)76(136)87(59(41-117)155-96)160-102-84(144)93(74(134)62(158-102)46-149-95-66(106-47(3)121)75(135)86(58(40-116)154-95)159-100-83(143)92(72(132)56(38-114)151-100)165-99-80(140)78(138)70(130)54(36-112)150-99)164-97-68(108-49(5)123)77(137)88(60(42-118)156-97)161-103-85(145)94(73(133)57(39-115)153-103)167-105(104(146)147)34-52(125)65(110-64(128)44-120)90(166-105)69(129)53(126)35-111/h30,32,50-62,65-103,111-120,124-126,129-145H,6-29,31,33-46H2,1-5H3,(H,106,121)(H,107,122)(H,108,123)(H,109,127)(H,110,128)(H,146,147)/b32-30+/t50-,51+,52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,65+,66+,67+,68+,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-,97-,98+,99+,100-,101-,102-,103-,105-/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC