LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-3(Fucα1-4)GlcNAcβ1-3(Fucα1-3GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601DX08

Formula

C₁₀₁H₁₇₈N₄O₄₄

Exact Mass

Calculate m/z

2151.181406

Sum Composition

Hex(3)-HexNAc(2)-Fuc(2)-NeuAc-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

XOSNVGJXZIKKRD-PXAVQUMFSA-N

InChi (Click to copy)

InChI=1S/C101H178N4O44/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-68(117)105-59(60(114)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)52-134-95-83(129)80(126)86(65(50-109)141-95)143-98-84(130)91(77(123)67(142-98)53-135-93-70(103-57(6)112)88(75(121)63(48-107)138-93)145-97-82(128)79(125)73(119)55(4)137-97)147-94-71(104-58(7)113)90(87(66(51-110)140-94)144-96-81(127)78(124)72(118)54(3)136-96)146-99-85(131)92(76(122)64(49-108)139-99)149-101(100(132)133)46-61(115)69(102-56(5)111)89(148-101)74(120)62(116)47-106/h22-23,42,44,54-55,59-67,69-99,106-110,114-116,118-131H,8-21,24-41,43,45-53H2,1-7H3,(H,102,111)(H,103,112)(H,104,113)(H,105,117)(H,132,133)/b23-22-,44-42+/t54-,55-,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]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@H](CO)[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)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC