LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601ES07

Formula

C₁₁₃H₁₉₇N₅O₅₅

Exact Mass

Calculate m/z

2504.27722

Sum Composition

Hex(5)-HexNAc(3)-Fuc-NeuAc-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

VNYYKTLURKABBH-AURYSVFYSA-N

InChi (Click to copy)

InChI=1S/C113H197N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-72(135)118-60(61(132)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)54-154-106-88(147)86(145)95(70(52-126)163-106)166-109-89(148)99(79(138)64(46-120)157-109)169-103-74(115-57(5)129)83(142)93(68(50-124)160-103)164-108-90(149)101(81(140)65(47-121)156-108)171-105-76(117-59(7)131)98(168-107-87(146)85(144)77(136)55(3)155-107)96(71(53-127)162-105)167-110-91(150)100(80(139)66(48-122)158-110)170-104-75(116-58(6)130)84(143)94(69(51-125)161-104)165-111-92(151)102(82(141)67(49-123)159-111)173-113(112(152)153)44-62(133)73(114-56(4)128)97(172-113)78(137)63(134)45-119/h22-23,40,42,55,60-71,73-111,119-127,132-134,136-151H,8-21,24-39,41,43-54H2,1-7H3,(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,135)(H,152,153)/b23-22-,42-40+/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](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@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@]9(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C9)C(O)=O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC