LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0505CA03

Formula

C₁₃₂H₂₃₀N₆O₇₃

Exact Mass

Calculate m/z

3067.446989

Sum Composition

Hex(9)-HexNAc(5)-Cer 38:1;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)

TXYRXOHEMIUATP-FQUAXQQTSA-N

InChi (Click to copy)

InChI=1S/C132H230N6O73/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-76(157)138-60(61(156)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)52-184-124-102(178)98(174)113(73(51-150)198-124)206-130-103(179)114(85(161)65(43-142)192-130)207-121-79(135-57(5)153)93(169)111(71(49-148)195-121)204-131-107(183)118(88(164)74(199-131)53-185-119-77(133-55(3)151)90(166)108(68(46-145)193-119)201-125-99(175)95(171)82(158)62(40-139)187-125)209-123-81(137-59(7)155)94(170)112(72(50-149)197-123)205-132-106(182)117(208-122-80(136-58(6)154)92(168)110(70(48-147)196-122)203-129-105(181)116(87(163)67(45-144)191-129)211-127-101(177)97(173)84(160)64(42-141)189-127)89(165)75(200-132)54-186-120-78(134-56(4)152)91(167)109(69(47-146)194-120)202-128-104(180)115(86(162)66(44-143)190-128)210-126-100(176)96(172)83(159)63(41-140)188-126/h36,38,60-75,77-132,139-150,156,158-183H,8-35,37,39-54H2,1-7H3,(H,133,151)(H,134,152)(H,135,153)(H,136,154)(H,137,155)(H,138,157)/b38-36+/t60-,61+,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-,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]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]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](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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC