LIPID MAPS

Structure Database (LMSD)

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Common Name

GQ1b(d18:1/24:1(15Z))

Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-3(NeuAcα2-8NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601CU07

Formula

C₁₁₂H₁₉₂N₆O₅₅

Exact Mass

Calculate m/z

2501.241169

Sum Composition

Hex(3)-HexNAc-NeuAc(4)-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

MGGRBTXSFRCOBX-NTJBHFNASA-N

InChi (Click to copy)

InChI=1S/C112H192N6O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-76(138)118-62(63(131)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)55-158-102-90(147)88(145)94(73(53-124)161-102)165-103-91(148)89(146)93(74(54-125)162-103)164-101-81(117-61(7)130)95(87(144)75(163-101)56-159-109(105(150)151)44-64(132)79(115-59(5)128)98(169-109)85(142)71(51-122)167-110(106(152)153)45-65(133)77(113-57(3)126)96(170-110)82(139)68(136)48-119)166-104-92(149)100(84(141)70(50-121)160-104)173-112(108(156)157)47-67(135)80(116-60(6)129)99(172-112)86(143)72(52-123)168-111(107(154)155)46-66(134)78(114-58(4)127)97(171-111)83(140)69(137)49-120/h22-23,40,42,62-75,77-104,119-125,131-137,139-149H,8-21,24-39,41,43-56H2,1-7H3,(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,130)(H,118,138)(H,150,151)(H,152,153)(H,154,155)(H,156,157)/b23-22-,42-40+/t62-,63+,64-,65-,66-,67-,68+,69+,70+,71+,72+,73+,74+,75+,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-,109+,110+,111+,112-/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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC