LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601BQ01

Formula

C₉₆H₁₆₇N₅O₅₁

Exact Mass

Calculate m/z

2206.06281

Sum Composition

Hex(4)-HexNAc(2)-NeuGc(2)-Cer 34:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

MGZJBRHUUQKNCX-BDHOKQEKSA-N

InChi (Click to copy)

InChI=1S/C96H167N5O51/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-49(114)48(99-60(119)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)45-137-89-74(129)73(128)79(58(41-108)142-89)145-92-77(132)86(152-96(94(135)136)34-51(116)64(101-62(121)44-111)83(150-96)68(123)53(118)36-103)80(59(42-109)143-92)146-88-66(98-47(4)113)81(69(124)54(37-104)138-88)147-90-75(130)84(70(125)55(38-105)139-90)148-87-65(97-46(3)112)72(127)78(57(40-107)141-87)144-91-76(131)85(71(126)56(39-106)140-91)151-95(93(133)134)33-50(115)63(100-61(120)43-110)82(149-95)67(122)52(117)35-102/h29,31,48-59,63-92,102-111,114-118,122-132H,5-28,30,32-45H2,1-4H3,(H,97,112)(H,98,113)(H,99,119)(H,100,120)(H,101,121)(H,133,134)(H,135,136)/b31-29+/t48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,58+,59+,63+,64+,65+,66+,67+,68+,69-,70-,71-,72+,73+,74+,75+,76+,77+,78+,79+,80-,81+,82+,83+,84-,85-,86+,87-,88-,89+,90-,91-,92-,95-,96-/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](CO)[C@H](O)[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](CO)[C@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC