LIPID MAPS

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0505CT03

Formula

C₁₀₆H₁₈₇N₅O₅₂

Exact Mass

Calculate m/z

2362.214225

Sum Composition

Hex(5)-HexNAc(4)-Fuc-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)

PETQPXSNPVEOLA-DGOBHTGMSA-N

InChi (Click to copy)

InChI=1S/C106H187N5O52/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-66(126)111-55(56(125)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)49-144-101-84(140)82(138)91(65(48-120)154-101)157-105-87(143)94(75(131)60(43-115)149-105)161-99-69(109-53(6)123)79(135)89(63(46-118)152-99)155-103-85(141)92(73(129)58(41-113)147-103)159-98-68(108-52(5)122)78(134)88(62(45-117)151-98)156-104-86(142)93(74(130)59(42-114)148-104)160-100-70(110-54(7)124)80(136)90(64(47-119)153-100)158-106-96(163-102-83(139)81(137)71(127)50(3)145-102)95(76(132)61(44-116)150-106)162-97-67(107-51(4)121)77(133)72(128)57(40-112)146-97/h36,38,50,55-65,67-106,112-120,125,127-143H,8-35,37,39-49H2,1-7H3,(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,126)/b38-36+/t50-,55+,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]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9NC(=O)C)[C@H]8O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[C@H](O)[C@H]7NC(=O)C)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC