LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcβ1-4(NeuAcα2-3)Galβ1-4GlcNAcβ1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601CX01

Formula

C₈₇H₁₅₃N₅O₄₁

Exact Mass

Calculate m/z

1924.00411

Sum Composition

Hex(3)-HexNAc(3)-NeuAc-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)

QUSRQBMYFPKNHY-NCZXGFRESA-N

InChi (Click to copy)

InChI=1S/C87H153N5O41/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-49(104)48(92-58(107)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)43-120-83-70(115)69(114)74(55(40-97)124-83)128-84-71(116)78(75(56(41-98)125-84)129-80-60(89-45(4)101)66(111)64(109)52(37-94)121-80)131-82-62(91-47(6)103)68(113)73(54(39-96)123-82)127-85-72(117)79(76(57(42-99)126-85)130-81-61(90-46(5)102)67(112)65(110)53(38-95)122-81)133-87(86(118)119)35-50(105)59(88-44(3)100)77(132-87)63(108)51(106)36-93/h31,33,48-57,59-85,93-99,104-106,108-117H,7-30,32,34-43H2,1-6H3,(H,88,100)(H,89,101)(H,90,102)(H,91,103)(H,92,107)(H,118,119)/b33-31+/t48-,49+,50-,51+,52+,53+,54+,55+,56+,57+,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-,85-,87-/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]3NC(=O)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O[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]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC