LIPID MAPS

Common Name

GQ1b(d18:1/20:0)

Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-3(NeuAcα2-8NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601CU03

Formula

C₁₀₈H₁₈₆N₆O₅₅

Exact Mass

Calculate m/z

2447.194219

Sum Composition

Hex(3)-HexNAc-NeuAc(4)-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)

VJLVUWJBAVLMLC-SSKIAQKZSA-N

InChi (Click to copy)

InChI=1S/C108H186N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-72(134)114-58(59(127)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)51-154-98-86(143)84(141)90(69(49-120)157-98)161-99-87(144)85(142)89(70(50-121)158-99)160-97-77(113-57(7)126)91(83(140)71(159-97)52-155-105(101(146)147)40-60(128)75(111-55(5)124)94(165-105)81(138)67(47-118)163-106(102(148)149)41-61(129)73(109-53(3)122)92(166-106)78(135)64(132)44-115)162-100-88(145)96(80(137)66(46-117)156-100)169-108(104(152)153)43-63(131)76(112-56(6)125)95(168-108)82(139)68(48-119)164-107(103(150)151)42-62(130)74(110-54(4)123)93(167-107)79(136)65(133)45-116/h36,38,58-71,73-100,115-121,127-133,135-145H,8-35,37,39-52H2,1-7H3,(H,109,122)(H,110,123)(H,111,124)(H,112,125)(H,113,126)(H,114,134)(H,146,147)(H,148,149)(H,150,151)(H,152,153)/b38-36+/t58-,59+,60-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,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-,105+,106+,107+,108-/m0/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]3O[C@@H]([C@@H]([C@@H]([C@H]3NC(C)=O)O[C@H]3[C@H](O)[C@@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@@H](O)[C@@H](CO)O3)O)CO[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC