LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-8NeuGcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601AG08

Formula

C₉₈H₁₇₂N₄O₄₆

Exact Mass

Calculate m/z

2141.124286

Sum Composition

Hex(4)-HexNAc-NeuGc(2)-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)

UQXKSVDVKFMGJL-ALHWLQAKSA-N

InChi (Click to copy)

InChI=1S/C98H172N4O46/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-66(117)100-55(56(113)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)53-135-91-79(127)77(125)83(64(49-108)139-91)141-92-80(128)78(126)84(65(50-109)140-92)142-93-81(129)88(74(122)61(46-105)137-93)144-90-71(99-54(3)112)85(73(121)60(45-104)136-90)143-94-82(130)89(75(123)62(47-106)138-94)148-98(96(133)134)43-58(115)70(102-68(119)52-111)87(147-98)76(124)63(48-107)145-97(95(131)132)42-57(114)69(101-67(118)51-110)86(146-97)72(120)59(116)44-103/h18-19,38,40,55-65,69-94,103-111,113-116,120-130H,4-17,20-37,39,41-53H2,1-3H3,(H,99,112)(H,100,117)(H,101,118)(H,102,119)(H,131,132)(H,133,134)/b19-18-,40-38+/t55-,56+,57-,58-,59+,60+,61+,62+,63+,64+,65+,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-,97+,98-/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](O[C@]6(O[C@@]([H])([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)CO)[C@H](NC(=O)CO)[C@@H](O)C6)C(O)=O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC