LIPID MAPS

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3(GlcNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

LM ID

LMSP0504BQ08

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

2793.429759

Formula

C₁₂₆H₂₂₀N₆O₆₁

Download as...

MDLMOL SDF CSV TSV PNG

MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Classification

String Representations

InChiKey (Click to copy)

SKXJVUMVWNPLDH-CUXGYYLWSA-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-/m0/s1

SMILES (Click to copy)

CC(=O)NC1[C@@H](OC(CO)[C@@H](O)[C@@H]1O)O[C@@H]1C(O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@@H](OC(CO)[C@@H]1O)O[C@@H]1C(CO)O[C@@H](OCC2O[C@@H](O[C@@H]3C(NC(C)=O)[C@@H](OC(CO)[C@H]3O)O[C@H]3[C@@H](O)C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]4O)C3O)C(O)[C@@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)[C@H]2O)C(NC(C)=O)[C@H]1O