LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-6Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601FE05

Formula

C₉₃H₁₆₆N₄O₄₁

Exact Mass

Calculate m/z

1995.102761

Sum Composition

Hex(4)-HexNAc(2)-NeuAc-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

TVWWROFMVWACNR-BTNQIIPJSA-N

InChi (Click to copy)

InChI=1S/C93H166N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-64(109)97-54(55(106)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-125-88-79(121)76(118)83(61(47-102)131-88)136-91-80(122)85(71(113)62(132-91)49-126-86-66(95-52(4)104)72(114)81(59(45-100)129-86)134-89-77(119)74(116)69(111)58(44-99)128-89)137-87-67(96-53(5)105)73(115)82(60(46-101)130-87)135-90-78(120)75(117)70(112)63(133-90)50-127-93(92(123)124)42-56(107)65(94-51(3)103)84(138-93)68(110)57(108)43-98/h38,40,54-63,65-91,98-102,106-108,110-122H,6-37,39,41-50H2,1-5H3,(H,94,103)(H,95,104)(H,96,105)(H,97,109)(H,123,124)/b40-38+/t54-,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-,91-,93+/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[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](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]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC