LIPID MAPS

Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601FL05

Formula

C₁₂₇H₂₂₂N₆O₆₅

Exact Mass

Calculate m/z

2871.425069

Sum Composition

Hex(6)-HexNAc(4)-Fuc-NeuAc-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

ADGGBPADLPOAGX-JVQYOFIESA-N

InChi (Click to copy)

InChI=1S/C127H222N6O65/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-78(153)133-64(65(150)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2)57-175-119-97(167)95(165)106(76(55-143)186-119)190-123-99(169)111(87(157)69(48-136)179-123)194-116-81(130-61(6)147)91(161)103(73(52-140)183-116)187-121-98(168)110(86(156)68(47-135)177-121)193-115-80(129-60(5)146)92(162)104(74(53-141)182-115)188-122-100(170)113(89(159)70(49-137)178-122)196-118-83(132-63(8)149)109(192-120-96(166)94(164)84(154)58(3)176-120)107(77(56-144)185-118)191-124-101(171)112(88(158)71(50-138)180-124)195-117-82(131-62(7)148)93(163)105(75(54-142)184-117)189-125-102(172)114(90(160)72(51-139)181-125)198-127(126(173)174)45-66(151)79(128-59(4)145)108(197-127)85(155)67(152)46-134/h41,43,58,64-77,79-125,134-144,150-152,154-172H,9-40,42,44-57H2,1-8H3,(H,128,145)(H,129,146)(H,130,147)(H,131,148)(H,132,149)(H,133,153)(H,173,174)/b43-41+/t58-,64+,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+,122+,123+,124+,125+,127+/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](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@@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]%10O[C@H](CO)[C@H](O)[C@H](O[C@]%11(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C%11)C(O)=O)[C@H]%10O)[C@H](O)[C@H]9NC(=O)C)[C@H]8O)[C@H](O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC