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(d18:1/20:0)

Synonyms

LM ID

LMSP0505BS03

Formula

C₁₂₆H₂₂₀N₆O₆₈

Exact Mass

Calculate m/z

2905.394164

Sum Composition

Hex(8)-HexNAc(5)-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

WTBURCMKQAUEFI-FPQHMZJFSA-N

InChi (Click to copy)

InChI=1S/C126H220N6O68/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-74(150)132-59(60(149)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)51-175-119-98(169)95(166)108(71(50-143)188-119)195-124-99(170)109(83(154)64(43-136)183-124)196-116-77(129-56(5)146)91(162)106(69(48-141)185-116)193-126-103(174)113(87(158)73(190-126)53-177-115-76(128-55(4)145)89(160)104(67(46-139)184-115)191-122-100(171)110(84(155)65(44-137)181-122)199-120-96(167)93(164)81(152)62(41-134)179-120)198-118-79(131-58(7)148)92(163)107(70(49-142)187-118)194-125-102(173)112(86(157)72(189-125)52-176-114-75(127-54(3)144)88(159)80(151)61(40-133)178-114)197-117-78(130-57(6)147)90(161)105(68(47-140)186-117)192-123-101(172)111(85(156)66(45-138)182-123)200-121-97(168)94(165)82(153)63(42-135)180-121/h36,38,59-73,75-126,133-143,149,151-174H,8-35,37,39-53H2,1-7H3,(H,127,144)(H,128,145)(H,129,146)(H,130,147)(H,131,148)(H,132,150)/b38-36+/t59-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,75+,76+,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-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC