LIPID MAPS

Structure Database (LMSD)

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Common Name

trimeric Lex(d18:1/24:0)

Systematic Name

Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0505BB05

Formula

C₁₁₄H₂₀₂N₄O₅₅

Exact Mass

Calculate m/z

2507.313271

Sum Composition

Hex(5)-HexNAc(3)-Fuc(3)-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)

HLXJCQREPLQVRP-BJNUTPLJSA-N

InChi (Click to copy)

InChI=1S/C114H202N4O55/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-70(131)118-60(61(130)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2)53-152-107-90(148)85(143)94(66(49-123)163-107)164-112-91(149)101(78(136)63(46-120)157-112)171-105-72(116-58(7)128)99(169-109-87(145)82(140)75(133)55(4)154-109)96(68(51-125)161-105)166-114-93(151)103(80(138)65(48-122)159-114)173-106-73(117-59(8)129)100(170-110-88(146)83(141)76(134)56(5)155-110)97(69(52-126)162-106)167-113-92(150)102(79(137)64(47-121)158-113)172-104-71(115-57(6)127)98(168-108-86(144)81(139)74(132)54(3)153-108)95(67(50-124)160-104)165-111-89(147)84(142)77(135)62(45-119)156-111/h41,43,54-56,60-69,71-114,119-126,130,132-151H,9-40,42,44-53H2,1-8H3,(H,115,127)(H,116,128)(H,117,129)(H,118,131)/b43-41+/t54-,55-,56-,60+,61-,62-,63-,64-,65-,66-,67-,68-,69-,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-,108-,109-,110-,111+,112+,113+,114+/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC