LIPID MAPS

Structure Database (LMSD)

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Common Name

GQ1b(d18:1/22:0)

Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-3(NeuAcα2-8NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601CU04

Formula

C₁₁₀H₁₉₀N₆O₅₅

Exact Mass

Calculate m/z

2475.225519

Sum Composition

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

FWQWONPBFIYYGV-CYTAAWSQSA-N

InChi (Click to copy)

InChI=1S/C110H190N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-74(136)116-60(61(129)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)53-156-100-88(145)86(143)92(71(51-122)159-100)163-101-89(146)87(144)91(72(52-123)160-101)162-99-79(115-59(7)128)93(85(142)73(161-99)54-157-107(103(148)149)42-62(130)77(113-57(5)126)96(167-107)83(140)69(49-120)165-108(104(150)151)43-63(131)75(111-55(3)124)94(168-108)80(137)66(134)46-117)164-102-90(147)98(82(139)68(48-119)158-102)171-110(106(154)155)45-65(133)78(114-58(6)127)97(170-110)84(141)70(50-121)166-109(105(152)153)44-64(132)76(112-56(4)125)95(169-109)81(138)67(135)47-118/h38,40,60-73,75-102,117-123,129-135,137-147H,8-37,39,41-54H2,1-7H3,(H,111,124)(H,112,125)(H,113,126)(H,114,127)(H,115,128)(H,116,136)(H,148,149)(H,150,151)(H,152,153)(H,154,155)/b40-38+/t60-,61+,62-,63-,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,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-,107+,108+,109+,110-/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC