LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcβ1-4(NeuAcα2-3)Galβ1-4GlcNAcβ1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0601CX06

Formula

C₉₇H₁₇₃N₅O₄₁

Exact Mass

Calculate m/z

2064.16061

Sum Composition

Hex(3)-HexNAc(3)-NeuAc-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

XGDYHKVKEGULGN-VLFLLBTDSA-N

InChi (Click to copy)

InChI=1S/C97H173N5O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-68(117)102-58(59(114)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)53-130-93-80(125)79(124)84(65(50-107)134-93)138-94-81(126)88(85(66(51-108)135-94)139-90-70(99-55(4)111)76(121)74(119)62(47-104)131-90)141-92-72(101-57(6)113)78(123)83(64(49-106)133-92)137-95-82(127)89(86(67(52-109)136-95)140-91-71(100-56(5)112)77(122)75(120)63(48-105)132-91)143-97(96(128)129)45-60(115)69(98-54(3)110)87(142-97)73(118)61(116)46-103/h41,43,58-67,69-95,103-109,114-116,118-127H,7-40,42,44-53H2,1-6H3,(H,98,110)(H,99,111)(H,100,112)(H,101,113)(H,102,117)(H,128,129)/b43-41+/t58-,59+,60-,61+,62+,63+,64+,65+,66+,67+,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-,95-,97-/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC