LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-3(NeuAcα2-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601AC04

Formula

C₉₄H₁₆₆N₄O₄₄

Exact Mass

Calculate m/z

2055.087506

Sum Composition

Hex(4)-HexNAc-NeuAc(2)-Cer 40:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

CPAAFCPKBAFSSP-YFPXWKESSA-N

InChi (Click to copy)

InChI=1S/C94H166N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-64(113)98-53(54(108)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-129-87-75(121)73(119)79(61(46-103)133-87)136-88-76(122)74(120)80(62(47-104)134-88)137-89-77(123)84(70(116)59(44-101)131-89)139-86-67(97-52(5)107)81(72(118)63(135-86)49-130-93(91(125)126)40-55(109)65(95-50(3)105)82(140-93)68(114)57(111)42-99)138-90-78(124)85(71(117)60(45-102)132-90)142-94(92(127)128)41-56(110)66(96-51(4)106)83(141-94)69(115)58(112)43-100/h36,38,53-63,65-90,99-104,108-112,114-124H,6-35,37,39-49H2,1-5H3,(H,95,105)(H,96,106)(H,97,107)(H,98,113)(H,125,126)(H,127,128)/b38-36+/t53-,54+,55-,56-,57+,58+,59+,60+,61+,62+,63+,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-,93+,94-/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@]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](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)CO)[C@H](NC(=O)C)[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC