LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0601ES06

Formula

C₁₁₅H₂₀₃N₅O₅₅

Exact Mass

Calculate m/z

2534.32417

Sum Composition

Hex(5)-HexNAc(3)-Fuc-NeuAc-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

SMERMKYAMHAKSC-PSAVACMPSA-N

InChi (Click to copy)

InChI=1S/C115H203N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-74(137)120-62(63(134)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)56-156-108-90(149)88(147)97(72(54-128)165-108)168-111-91(150)101(81(140)66(48-122)159-111)171-105-76(117-59(5)131)85(144)95(70(52-126)162-105)166-110-92(151)103(83(142)67(49-123)158-110)173-107-78(119-61(7)133)100(170-109-89(148)87(146)79(138)57(3)157-109)98(73(55-129)164-107)169-112-93(152)102(82(141)68(50-124)160-112)172-106-77(118-60(6)132)86(145)96(71(53-127)163-106)167-113-94(153)104(84(143)69(51-125)161-113)175-115(114(154)155)46-64(135)75(116-58(4)130)99(174-115)80(139)65(136)47-121/h42,44,57,62-73,75-113,121-129,134-136,138-153H,8-41,43,45-56H2,1-7H3,(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,137)(H,154,155)/b44-42+/t57-,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+,115+/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC