LIPID MAPS

Structure Database (LMSD)

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Common Name

trimeric Lex(d18:1/20:0)

Systematic Name

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

Synonyms

LM ID

LMSP0505BB03

Formula

C₁₁₀H₁₉₄N₄O₅₅

Exact Mass

Calculate m/z

2451.250671

Sum Composition

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

DUCRCXNWJWDFFU-WZUOBINQSA-N

InChi (Click to copy)

InChI=1S/C110H194N4O55/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-66(127)114-56(57(126)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)49-148-103-86(144)81(139)90(62(45-119)159-103)160-108-87(145)97(74(132)59(42-116)153-108)167-101-68(112-54(7)124)95(165-105-83(141)78(136)71(129)51(4)150-105)92(64(47-121)157-101)162-110-89(147)99(76(134)61(44-118)155-110)169-102-69(113-55(8)125)96(166-106-84(142)79(137)72(130)52(5)151-106)93(65(48-122)158-102)163-109-88(146)98(75(133)60(43-117)154-109)168-100-67(111-53(6)123)94(164-104-82(140)77(135)70(128)50(3)149-104)91(63(46-120)156-100)161-107-85(143)80(138)73(131)58(41-115)152-107/h37,39,50-52,56-65,67-110,115-122,126,128-147H,9-36,38,40-49H2,1-8H3,(H,111,123)(H,112,124)(H,113,125)(H,114,127)/b39-37+/t50-,51-,52-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,67-,68-,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+/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC