LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3(GlcNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0601GA06

Formula

C₁₂₃H₂₁₆N₆O₆₀

Exact Mass

Calculate m/z

2737.403544

Sum Composition

Hex(4)-HexNAc(3)-Fuc-NeuAc-Cer 44:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

XDMJPQOTAHVNOL-ILSHOVGJSA-N

InChi (Click to copy)

InChI=1S/C123H216N6O60/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-78(147)129-65(66(144)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)57-168-116-98(162)96(160)105(76(56-138)178-116)182-118-99(163)107(87(151)70(50-132)172-118)184-114-82(127-63(7)142)93(157)102(74(54-136)176-114)180-119-100(164)108(185-115-83(128-64(8)143)94(158)103(75(55-137)177-115)181-120-101(165)109(88(152)71(51-133)173-120)189-123(122(166)167)47-67(145)79(124-60(4)139)106(188-123)85(149)68(146)48-130)90(154)77(179-119)58-169-112-81(126-62(6)141)92(156)104(73(53-135)175-112)183-121-111(187-117-97(161)95(159)84(148)59(3)170-117)110(89(153)72(52-134)174-121)186-113-80(125-61(5)140)91(155)86(150)69(49-131)171-113/h43,45,59,65-77,79-121,130-138,144-146,148-165H,9-42,44,46-58H2,1-8H3,(H,124,139)(H,125,140)(H,126,141)(H,127,142)(H,128,143)(H,129,147)(H,166,167)/b45-43+/t59-,65+,66-,67+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,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+,123+/m1/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]7NC(=O)C)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[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)C)[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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC