LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

trimeric Lex(d18:1/18:0)

Systematic Name

Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0505BB02

Formula

C₁₀₈H₁₉₀N₄O₅₅

Exact Mass

Calculate m/z

2423.219371

Sum Composition

Hex(5)-HexNAc(3)-Fuc(3)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

YXWOGZUHTHCMLX-LAFJMHHBSA-N

InChi (Click to copy)

InChI=1S/C108H190N4O55/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-64(125)112-54(55(124)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)47-146-101-84(142)79(137)88(60(43-117)157-101)158-106-85(143)95(72(130)57(40-114)151-106)165-99-66(110-52(7)122)93(163-103-81(139)76(134)69(127)49(4)148-103)90(62(45-119)155-99)160-108-87(145)97(74(132)59(42-116)153-108)167-100-67(111-53(8)123)94(164-104-82(140)77(135)70(128)50(5)149-104)91(63(46-120)156-100)161-107-86(144)96(73(131)58(41-115)152-107)166-98-65(109-51(6)121)92(162-102-80(138)75(133)68(126)48(3)147-102)89(61(44-118)154-98)159-105-83(141)78(136)71(129)56(39-113)150-105/h35,37,48-50,54-63,65-108,113-120,124,126-145H,9-34,36,38-47H2,1-8H3,(H,109,121)(H,110,122)(H,111,123)(H,112,125)/b37-35+/t48-,49-,50-,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,65-,66-,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+/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC