LIPID MAPS

Structure Database (LMSD)

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Common Name

GP1c(d18:1/22:0)

Systematic Name

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

Synonyms

LM ID

LMSP0601AX04

Formula

C₁₂₁H₂₀₇N₇O₆₃

Exact Mass

Calculate m/z

2766.320938

Sum Composition

Hex(3)-HexNAc-NeuAc(5)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

MVOGWEPNLKQRMF-RYIFNZBMSA-N

InChi (Click to copy)

InChI=1S/C121H207N7O63/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-80(152)128-64(65(144)41-39-37-35-33-31-29-22-20-18-16-14-12-10-2)57-174-109-95(161)94(160)98(78(55-136)177-109)179-111-97(163)107(191-121(116(172)173)47-70(149)85(126-62(7)142)105(189-121)93(159)77(54-135)184-119(114(168)169)45-68(147)83(124-60(5)140)103(187-119)91(157)75(52-133)182-117(112(164)165)43-66(145)81(122-58(3)138)101(185-117)87(153)71(150)48-129)99(79(56-137)178-111)180-108-86(127-63(8)143)100(89(155)73(50-131)175-108)181-110-96(162)106(90(156)74(51-132)176-110)190-120(115(170)171)46-69(148)84(125-61(6)141)104(188-120)92(158)76(53-134)183-118(113(166)167)44-67(146)82(123-59(4)139)102(186-118)88(154)72(151)49-130/h39,41,64-79,81-111,129-137,144-151,153-163H,9-38,40,42-57H2,1-8H3,(H,122,138)(H,123,139)(H,124,140)(H,125,141)(H,126,142)(H,127,143)(H,128,152)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,173)/b41-39+/t64-,65+,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78+,79+,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-,107+,108-,109+,110-,111-,117+,118+,119+,120-,121-/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@H](O[C@]3(O[C@@]([H])([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)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC