LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601GU05

Formula

C₁₁₃H₁₉₉N₅O₅₇

Exact Mass

Calculate m/z

2538.2827

Sum Composition

Hex(6)-HexNAc(3)-NeuGc-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)

XJEXLLSWKPFZDH-YYCYGGIPSA-N

InChi (Click to copy)

InChI=1S/C113H199N5O57/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-71(135)117-58(59(132)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)53-156-106-89(149)87(147)97(69(51-127)165-106)170-109-90(150)99(79(139)63(45-121)160-109)171-104-75(115-56(4)130)84(144)95(67(49-125)163-104)168-110-92(152)101(82(142)70(166-110)54-157-103-74(114-55(3)129)83(143)94(66(48-124)162-103)167-108-91(151)100(80(140)64(46-122)159-108)173-107-88(148)86(146)78(138)62(44-120)158-107)172-105-76(116-57(5)131)85(145)96(68(50-126)164-105)169-111-93(153)102(81(141)65(47-123)161-111)175-113(112(154)155)42-60(133)73(118-72(136)52-128)98(174-113)77(137)61(134)43-119/h38,40,58-70,73-111,119-128,132-134,137-153H,6-37,39,41-54H2,1-5H3,(H,114,129)(H,115,130)(H,116,131)(H,117,135)(H,118,136)(H,154,155)/b40-38+/t58-,59+,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,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-/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](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[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