LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0505BZ04

Formula

C₁₂₈H₂₂₄N₆O₆₈

Exact Mass

Calculate m/z

2933.425464

Sum Composition

Hex(8)-HexNAc(5)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

ABXSREUGYKSTPB-YMFRLILRSA-N

InChi (Click to copy)

InChI=1S/C128H224N6O68/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-76(152)134-61(62(151)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)53-177-121-100(171)97(168)110(73(52-145)190-121)197-126-101(172)111(85(156)66(45-138)185-126)198-118-79(131-58(5)148)93(164)108(71(50-143)187-118)195-127-104(175)114(88(159)74(191-127)54-178-116-77(129-56(3)146)90(161)82(153)63(42-135)180-116)199-120-81(133-60(7)150)94(165)109(72(51-144)189-120)196-128-105(176)115(200-119-80(132-59(6)149)92(163)107(70(49-142)188-119)194-125-103(174)113(87(158)68(47-140)184-125)202-123-99(170)96(167)84(155)65(44-137)182-123)89(160)75(192-128)55-179-117-78(130-57(4)147)91(162)106(69(48-141)186-117)193-124-102(173)112(86(157)67(46-139)183-124)201-122-98(169)95(166)83(154)64(43-136)181-122/h38,40,61-75,77-128,135-145,151,153-176H,8-37,39,41-55H2,1-7H3,(H,129,146)(H,130,147)(H,131,148)(H,132,149)(H,133,150)(H,134,152)/b40-38+/t61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,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+,104+,105+,106+,107+,108+,109+,110+,111-,112-,113-,114-,115-,116+,117+,118-,119-,120-,121+,122+,123+,124-,125-,126-,127-,128-/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](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]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC