LIPID MAPS

Systematic Name

Fucα1-2Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0505AX04

Formula

C₁₀₆H₁₈₈N₄O₅₁

Exact Mass

Calculate m/z

2333.224061

Sum Composition

Hex(5)-HexNAc(3)-Fuc(2)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

VTEHTJBIWMVOHM-JPUNLJDXSA-N

InChi (Click to copy)

InChI=1S/C106H188N4O51/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-66(123)110-56(57(122)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)50-142-100-85(139)82(136)90(65(49-118)152-100)154-104-87(141)93(75(129)61(45-114)147-104)158-97-67(107-53(5)119)77(131)88(63(47-116)150-97)153-103-86(140)92(74(128)60(44-113)146-103)157-98-68(108-54(6)120)78(132)89(64(48-117)151-98)155-106-96(161-102-84(138)80(134)71(125)52(4)144-102)94(76(130)62(46-115)149-106)159-99-69(109-55(7)121)91(73(127)59(43-112)145-99)156-105-95(81(135)72(126)58(42-111)148-105)160-101-83(137)79(133)70(124)51(3)143-101/h38,40,51-52,56-65,67-106,111-118,122,124-141H,8-37,39,41-50H2,1-7H3,(H,107,119)(H,108,120)(H,109,121)(H,110,123)/b40-38+/t51-,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+/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](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[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]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC