LIPID MAPS

Common Name

GQ1b(d18:1/18:0)

Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-3(NeuAcα2-8NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601CU02

Formula

C₁₀₆H₁₈₂N₆O₅₅

Exact Mass

Calculate m/z

2419.162919

Sum Composition

Hex(3)-HexNAc-NeuAc(4)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

KMDSQAMZQLZSDL-IXSHOHGGSA-N

InChi (Click to copy)

InChI=1S/C106H182N6O55/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-70(132)112-56(57(125)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)49-152-96-84(141)82(139)88(67(47-118)155-96)159-97-85(142)83(140)87(68(48-119)156-97)158-95-75(111-55(7)124)89(81(138)69(157-95)50-153-103(99(144)145)38-58(126)73(109-53(5)122)92(163-103)79(136)65(45-116)161-104(100(146)147)39-59(127)71(107-51(3)120)90(164-104)76(133)62(130)42-113)160-98-86(143)94(78(135)64(44-115)154-98)167-106(102(150)151)41-61(129)74(110-54(6)123)93(166-106)80(137)66(46-117)162-105(101(148)149)40-60(128)72(108-52(4)121)91(165-105)77(134)63(131)43-114/h34,36,56-69,71-98,113-119,125-131,133-143H,8-33,35,37-50H2,1-7H3,(H,107,120)(H,108,121)(H,109,122)(H,110,123)(H,111,124)(H,112,132)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/b36-34+/t56-,57+,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-,103+,104+,105+,106-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC