LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcα1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601FP05

Formula

C₁₁₃H₁₉₉N₅O₅₅

Exact Mass

Calculate m/z

2506.29287

Sum Composition

Hex(5)-HexNAc(3)-Fuc-NeuAc-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

SZBJIKMNEQXKPG-ORGOYQFGSA-N

InChi (Click to copy)

InChI=1S/C113H199N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(134)118-60(61(131)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)53-154-106-90(148)88(146)97(70(52-126)163-106)167-108-91(149)99(80(138)65(47-121)157-108)169-104-75(116-58(6)129)84(142)94(68(50-124)161-104)165-109-92(150)100(82(140)71(164-109)54-155-103-74(115-57(5)128)83(141)96(67(49-123)160-103)168-111-102(87(145)79(137)64(46-120)159-111)171-107-89(147)86(144)77(135)55(3)156-107)170-105-76(117-59(7)130)85(143)95(69(51-125)162-105)166-110-93(151)101(81(139)66(48-122)158-110)173-113(112(152)153)44-62(132)73(114-56(4)127)98(172-113)78(136)63(133)45-119/h40,42,55,60-71,73-111,119-126,131-133,135-151H,8-39,41,43-54H2,1-7H3,(H,114,127)(H,115,128)(H,116,129)(H,117,130)(H,118,134)(H,152,153)/b42-40+/t55-,60+,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-,73-,74-,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+,113+/m1/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]6O[C@H](C)[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](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC