LIPID MAPS

Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601FL04

Formula

C₁₂₅H₂₁₈N₆O₆₅

Exact Mass

Calculate m/z

2843.393769

Sum Composition

Hex(6)-HexNAc(4)-Fuc-NeuAc-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

MUUBUZMQZKHSJT-NVUJZLDUSA-N

InChi (Click to copy)

InChI=1S/C125H218N6O65/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-76(151)131-62(63(148)41-39-37-35-33-31-29-22-20-18-16-14-12-10-2)55-173-117-95(165)93(163)104(74(53-141)184-117)188-121-97(167)109(85(155)67(46-134)177-121)192-114-79(128-59(6)145)89(159)101(71(50-138)181-114)185-119-96(166)108(84(154)66(45-133)175-119)191-113-78(127-58(5)144)90(160)102(72(51-139)180-113)186-120-98(168)111(87(157)68(47-135)176-120)194-116-81(130-61(8)147)107(190-118-94(164)92(162)82(152)56(3)174-118)105(75(54-142)183-116)189-122-99(169)110(86(156)69(48-136)178-122)193-115-80(129-60(7)146)91(161)103(73(52-140)182-115)187-123-100(170)112(88(158)70(49-137)179-123)196-125(124(171)172)43-64(149)77(126-57(4)143)106(195-125)83(153)65(150)44-132/h39,41,56,62-75,77-123,132-142,148-150,152-170H,9-38,40,42-55H2,1-8H3,(H,126,143)(H,127,144)(H,128,145)(H,129,146)(H,130,147)(H,131,151)(H,171,172)/b41-39+/t56-,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+,125+/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC