LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3(Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601FZ07

Formula

C₁₁₉H₂₀₇N₅O₆₀

Exact Mass

Calculate m/z

2666.330045

Sum Composition

Hex(6)-HexNAc(3)-Fuc-NeuAc-Cer 42:2;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

NLAVBUPJFABJNL-MWXGFZHDSA-N

InChi (Click to copy)

InChI=1S/C119H207N5O60/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-74(141)124-61(62(138)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)54-163-111-94(157)91(154)101(72(53-133)173-111)177-114-95(158)103(82(145)66(47-127)167-114)179-109-77(122-59(6)136)87(150)98(70(51-131)171-109)175-115-96(159)104(180-110-78(123-60(7)137)88(151)99(71(52-132)172-110)176-116-97(160)105(83(146)67(48-128)168-116)184-119(118(161)162)44-63(139)75(120-57(4)134)102(183-119)80(143)64(140)45-125)85(148)73(174-115)55-164-108-76(121-58(5)135)86(149)100(69(50-130)170-108)178-117-107(182-112-92(155)89(152)79(142)56(3)165-112)106(84(147)68(49-129)169-117)181-113-93(156)90(153)81(144)65(46-126)166-113/h22-23,40,42,56,61-73,75-117,125-133,138-140,142-160H,8-21,24-39,41,43-55H2,1-7H3,(H,120,134)(H,121,135)(H,122,136)(H,123,137)(H,124,141)(H,161,162)/b23-22-,42-40+/t56-,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-,103+,104+,105+,106+,107-,108-,109+,110+,111-,112-,113-,114+,115+,116+,117+,119+/m1/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC