LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601ES03

Formula

C₁₀₉H₁₉₁N₅O₅₅

Exact Mass

Calculate m/z

2450.23027

Sum Composition

Hex(5)-HexNAc(3)-Fuc-NeuAc-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

MEYHCKMEBXUGIL-BZAQWFFHSA-N

InChi (Click to copy)

InChI=1S/C109H191N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-68(131)114-56(57(128)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)50-150-102-84(143)82(141)91(66(48-122)159-102)162-105-85(144)95(75(134)60(42-116)153-105)165-99-70(111-53(5)125)79(138)89(64(46-120)156-99)160-104-86(145)97(77(136)61(43-117)152-104)167-101-72(113-55(7)127)94(164-103-83(142)81(140)73(132)51(3)151-103)92(67(49-123)158-101)163-106-87(146)96(76(135)62(44-118)154-106)166-100-71(112-54(6)126)80(139)90(65(47-121)157-100)161-107-88(147)98(78(137)63(45-119)155-107)169-109(108(148)149)40-58(129)69(110-52(4)124)93(168-109)74(133)59(130)41-115/h36,38,51,56-67,69-107,115-123,128-130,132-147H,8-35,37,39-50H2,1-7H3,(H,110,124)(H,111,125)(H,112,126)(H,113,127)(H,114,131)(H,148,149)/b38-36+/t51-,56+,57-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,69-,70-,71-,72-,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+,109+/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC