LIPID MAPS

Structure Database (LMSD)

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Common Name

trimeric Lex(d18:1/26:1(17Z))

Systematic Name

Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0505BB08

Formula

C₁₁₆H₂₀₄N₄O₅₅

Exact Mass

Calculate m/z

2533.328921

Sum Composition

Hex(5)-HexNAc(3)-Fuc(3)-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

NFIWZNOPYDDOND-PZMMTFBOSA-N

InChi (Click to copy)

InChI=1S/C116H204N4O55/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-72(133)120-62(63(132)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)55-154-109-92(150)87(145)96(68(51-125)165-109)166-114-93(151)103(80(138)65(48-122)159-114)173-107-74(118-60(7)130)101(171-111-89(147)84(142)77(135)57(4)156-111)98(70(53-127)163-107)168-116-95(153)105(82(140)67(50-124)161-116)175-108-75(119-61(8)131)102(172-112-90(148)85(143)78(136)58(5)157-112)99(71(54-128)164-108)169-115-94(152)104(81(139)66(49-123)160-115)174-106-73(117-59(6)129)100(170-110-88(146)83(141)76(134)56(3)155-110)97(69(52-126)162-106)167-113-91(149)86(144)79(137)64(47-121)158-113/h23-24,43,45,56-58,62-71,73-116,121-128,132,134-153H,9-22,25-42,44,46-55H2,1-8H3,(H,117,129)(H,118,130)(H,119,131)(H,120,133)/b24-23-,45-43+/t56-,57-,58-,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-,112-,113+,114+,115+,116+/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@H]8O)[C@H](O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[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]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC