LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-8NeuGcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601AG01

Formula

C₈₈H₁₅₄N₄O₄₆

Exact Mass

Calculate m/z

2002.983436

Sum Composition

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

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

ANXYVXCULIWQEZ-VCZVXEALSA-N

InChi (Click to copy)

InChI=1S/C88H154N4O46/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-46(103)45(90-56(107)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)43-125-81-69(117)67(115)73(54(39-98)129-81)131-82-70(118)68(116)74(55(40-99)130-82)132-83-71(119)78(64(112)51(36-95)127-83)134-80-61(89-44(3)102)75(63(111)50(35-94)126-80)133-84-72(120)79(65(113)52(37-96)128-84)138-88(86(123)124)33-48(105)60(92-58(109)42-101)77(137-88)66(114)53(38-97)135-87(85(121)122)32-47(104)59(91-57(108)41-100)76(136-87)62(110)49(106)34-93/h28,30,45-55,59-84,93-101,103-106,110-120H,4-27,29,31-43H2,1-3H3,(H,89,102)(H,90,107)(H,91,108)(H,92,109)(H,121,122)(H,123,124)/b30-28+/t45-,46+,47-,48-,49+,50+,51+,52+,53+,54+,55+,59+,60+,61+,62+,63-,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74-,75+,76+,77+,78-,79-,80-,81+,82-,83+,84-,87+,88-/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)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC