LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0505BS06

Formula

C₁₃₂H₂₃₂N₆O₆₈

Exact Mass

Calculate m/z

2989.488064

Sum Composition

Hex(8)-HexNAc(5)-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

PGNLIDTYWZAPRO-QDLHXVIHSA-N

InChi (Click to copy)

InChI=1S/C132H232N6O68/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-80(156)138-65(66(155)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)57-181-125-104(175)101(172)114(77(56-149)194-125)201-130-105(176)115(89(160)70(49-142)189-130)202-122-83(135-62(5)152)97(168)112(75(54-147)191-122)199-132-109(180)119(93(164)79(196-132)59-183-121-82(134-61(4)151)95(166)110(73(52-145)190-121)197-128-106(177)116(90(161)71(50-143)187-128)205-126-102(173)99(170)87(158)68(47-140)185-126)204-124-85(137-64(7)154)98(169)113(76(55-148)193-124)200-131-108(179)118(92(163)78(195-131)58-182-120-81(133-60(3)150)94(165)86(157)67(46-139)184-120)203-123-84(136-63(6)153)96(167)111(74(53-146)192-123)198-129-107(178)117(91(162)72(51-144)188-129)206-127-103(174)100(171)88(159)69(48-141)186-127/h42,44,65-79,81-132,139-149,155,157-180H,8-41,43,45-59H2,1-7H3,(H,133,150)(H,134,151)(H,135,152)(H,136,153)(H,137,154)(H,138,156)/b44-42+/t65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,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+,127+,128-,129-,130-,131-,132-/m0/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]7O)[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]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(=O)C)[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](O)[C@H]9O)[C@H]8O)[C@H](O)[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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC