LIPID MAPS

Systematic Name

Fucα1-2Galβ1-3GlcNAcβ1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0504BB04

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)

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