LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3(GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0504BQ08

Formula

C₁₂₆H₂₂₀N₆O₆₁

Exact Mass

Calculate m/z

2793.429759

Sum Composition

Hex(5)-HexNAc(5)-Fuc(2)-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

SKXJVUMVWNPLDH-ZTNCTEOISA-N

InChi (Click to copy)

InChI=1S/C126H220N6O61/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-78(148)132-66(67(147)46-44-42-40-38-36-34-23-21-19-17-15-13-11-2)57-170-120-102(167)99(164)106(76(56-141)182-120)184-123-103(168)109(90(155)72(52-137)178-123)188-118-82(130-64(8)145)107(88(153)70(50-135)176-118)186-124-104(169)110(189-119-83(131-65(9)146)108(89(154)71(51-136)177-119)187-126-114(193-122-101(166)98(163)85(150)60(4)173-122)112(92(157)74(54-139)180-126)191-117-80(128-62(6)143)95(160)87(152)69(49-134)175-117)93(158)77(183-124)58-171-115-81(129-63(7)144)96(161)105(75(55-140)181-115)185-125-113(192-121-100(165)97(162)84(149)59(3)172-121)111(91(156)73(53-138)179-125)190-116-79(127-61(5)142)94(159)86(151)68(48-133)174-116/h24-25,44,46,59-60,66-77,79-126,133-141,147,149-169H,10-23,26-43,45,47-58H2,1-9H3,(H,127,142)(H,128,143)(H,129,144)(H,130,145)(H,131,146)(H,132,148)/b25-24-,46-44+/t59-,60-,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+,126+/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](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](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]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC