LIPID MAPS

Systematic Name

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

Synonyms

LM ID

LMSP0505CD04

Formula

C₁₁₄H₂₀₁N₅O₅₇

Exact Mass

Calculate m/z

2552.29835

Sum Composition

Hex(6)-HexNAc(4)-Fuc-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)

SIUDQPKQPPYUAS-SDCVEYGZSA-N

InChi (Click to copy)

InChI=1S/C114H201N5O57/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(135)119-58(59(134)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)52-155-108-89(150)86(147)97(68(50-128)166-108)170-113-91(152)101(78(139)62(44-122)160-113)174-106-73(117-56(6)132)82(143)95(66(48-126)164-106)168-111-90(151)100(77(138)61(43-121)158-111)173-105-72(116-55(5)131)83(144)96(67(49-127)163-105)169-112-92(153)103(80(141)63(45-123)159-112)176-107-74(118-57(7)133)99(172-109-87(148)84(145)75(136)53(3)156-109)98(69(51-129)165-107)171-114-93(154)102(79(140)64(46-124)161-114)175-104-71(115-54(4)130)81(142)94(65(47-125)162-104)167-110-88(149)85(146)76(137)60(42-120)157-110/h38,40,53,58-69,71-114,120-129,134,136-154H,8-37,39,41-52H2,1-7H3,(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,135)/b40-38+/t53-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,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+,111+,112+,113+,114+/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]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9NC(=O)C)[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]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