LIPID MAPS

Structure Database (LMSD)

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Common Name

trimeric Lex(d18:1/22:0)

Systematic Name

Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0505BB04

Formula

C₁₁₂H₁₉₈N₄O₅₅

Exact Mass

Calculate m/z

2479.281974

Sum Composition

Hex(5)-HexNAc(3)-Fuc(3)-Cer 40:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

IARMJBYSEWKIOR-BZVBHKATSA-N

InChi (Click to copy)

InChI=1S/C112H198N4O55/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-68(129)116-58(59(128)41-39-37-35-33-31-29-22-20-18-16-14-12-10-2)51-150-105-88(146)83(141)92(64(47-121)161-105)162-110-89(147)99(76(134)61(44-118)155-110)169-103-70(114-56(7)126)97(167-107-85(143)80(138)73(131)53(4)152-107)94(66(49-123)159-103)164-112-91(149)101(78(136)63(46-120)157-112)171-104-71(115-57(8)127)98(168-108-86(144)81(139)74(132)54(5)153-108)95(67(50-124)160-104)165-111-90(148)100(77(135)62(45-119)156-111)170-102-69(113-55(6)125)96(166-106-84(142)79(137)72(130)52(3)151-106)93(65(48-122)158-102)163-109-87(145)82(140)75(133)60(43-117)154-109/h39,41,52-54,58-67,69-112,117-124,128,130-149H,9-38,40,42-51H2,1-8H3,(H,113,125)(H,114,126)(H,115,127)(H,116,129)/b41-39+/t52-,53-,54-,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-,108-,109+,110+,111+,112+/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC