LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0601EM06

Formula

C₁₀₁H₁₈₀N₄O₄₅

Exact Mass

Calculate m/z

2169.191971

Sum Composition

Hex(4)-HexNAc(2)-Fuc-NeuAc-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)

ORCRWALGBPUSGD-MKVBKCLFSA-N

InChi (Click to copy)

InChI=1S/C101H180N4O45/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(119)105-58(59(116)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-135-95-81(129)79(127)86(66(51-111)142-95)144-98-82(130)90(74(122)62(47-107)138-98)147-93-70(103-56(5)114)77(125)85(65(50-110)140-93)143-97-83(131)91(75(123)63(48-108)137-97)148-94-71(104-57(6)115)89(87(67(52-112)141-94)145-96-80(128)78(126)72(120)54(3)136-96)146-99-84(132)92(76(124)64(49-109)139-99)150-101(100(133)134)45-60(117)69(102-55(4)113)88(149-101)73(121)61(118)46-106/h41,43,54,58-67,69-99,106-112,116-118,120-132H,7-40,42,44-53H2,1-6H3,(H,102,113)(H,103,114)(H,104,115)(H,105,119)(H,133,134)/b43-41+/t54-,58+,59-,60+,61-,62-,63-,64-,65-,66-,67-,69-,70-,71-,72-,73-,74+,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+,101+/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](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[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]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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC