LIPID MAPS

Structure Database (LMSD)

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Common Name

GQ1b(d18:1/26:0)

Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-3(NeuAcα2-8NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0601CU06

Formula

C₁₁₄H₁₉₈N₆O₅₅

Exact Mass

Calculate m/z

2531.288119

Sum Composition

Hex(3)-HexNAc-NeuAc(4)-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

GOJMEQRVNUWMMN-UOZJTJRUSA-N

InChi (Click to copy)

InChI=1S/C114H198N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-78(140)120-64(65(133)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)57-160-104-92(149)90(147)96(75(55-126)163-104)167-105-93(150)91(148)95(76(56-127)164-105)166-103-83(119-63(7)132)97(89(146)77(165-103)58-161-111(107(152)153)46-66(134)81(117-61(5)130)100(171-111)87(144)73(53-124)169-112(108(154)155)47-67(135)79(115-59(3)128)98(172-112)84(141)70(138)50-121)168-106-94(151)102(86(143)72(52-123)162-106)175-114(110(158)159)49-69(137)82(118-62(6)131)101(174-114)88(145)74(54-125)170-113(109(156)157)48-68(136)80(116-60(4)129)99(173-113)85(142)71(139)51-122/h42,44,64-77,79-106,121-127,133-139,141-151H,8-41,43,45-58H2,1-7H3,(H,115,128)(H,116,129)(H,117,130)(H,118,131)(H,119,132)(H,120,140)(H,152,153)(H,154,155)(H,156,157)(H,158,159)/b44-42+/t64-,65+,66-,67-,68-,69-,70+,71+,72+,73+,74+,75+,76+,77+,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-,111+,112+,113+,114-/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC