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(d18:1/18:0)

Synonyms

LM ID

LMSP0505CA02

Formula

C₁₃₀H₂₂₆N₆O₇₃

Exact Mass

Calculate m/z

3039.415689

Sum Composition

Hex(9)-HexNAc(5)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

JVRJMPNFCCONCZ-VEHKUVGKSA-N

InChi (Click to copy)

InChI=1S/C130H226N6O73/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-74(155)136-58(59(154)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)50-182-122-100(176)96(172)111(71(49-148)196-122)204-128-101(177)112(83(159)63(41-140)190-128)205-119-77(133-55(5)151)91(167)109(69(47-146)193-119)202-129-105(181)116(86(162)72(197-129)51-183-117-75(131-53(3)149)88(164)106(66(44-143)191-117)199-123-97(173)93(169)80(156)60(38-137)185-123)207-121-79(135-57(7)153)92(168)110(70(48-147)195-121)203-130-104(180)115(206-120-78(134-56(6)152)90(166)108(68(46-145)194-120)201-127-103(179)114(85(161)65(43-142)189-127)209-125-99(175)95(171)82(158)62(40-139)187-125)87(163)73(198-130)52-184-118-76(132-54(4)150)89(165)107(67(45-144)192-118)200-126-102(178)113(84(160)64(42-141)188-126)208-124-98(174)94(170)81(157)61(39-138)186-124/h34,36,58-73,75-130,137-148,154,156-181H,8-33,35,37-52H2,1-7H3,(H,131,149)(H,132,150)(H,133,151)(H,134,152)(H,135,153)(H,136,155)/b36-34+/t58-,59+,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-,127-,128-,129-,130-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC