LIPID MAPS

Structure Database (LMSD)

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Systematic Name

9-OAc-NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601CK08

Formula

C₉₄H₁₆₄N₄O₄₀

Exact Mass

Calculate m/z

1989.092196

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

ZBRAALPJXJSFIL-GMCYXVPBSA-N

InChi (Click to copy)

InChI=1S/C94H164N4O40/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(113)98-58(59(108)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-127-88-77(119)76(118)80(66(50-102)130-88)132-90-79(121)86(138-94(92(124)125)46-61(110)69(95-54(3)104)83(135-94)72(114)62(111)47-99)81(67(51-103)131-90)133-87-71(97-56(5)106)82(74(116)64(48-100)128-87)134-89-78(120)85(75(117)65(49-101)129-89)137-93(91(122)123)45-60(109)70(96-55(4)105)84(136-93)73(115)63(112)53-126-57(6)107/h21-22,41,43,58-67,69-90,99-103,108-112,114-121H,7-20,23-40,42,44-53H2,1-6H3,(H,95,104)(H,96,105)(H,97,106)(H,98,113)(H,122,123)(H,124,125)/b22-21-,43-41+/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-,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]([C@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)COC(=O)C)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@@H](O)[C@@H](CO)O4)[C@H]3NC(=O)C)CO)[C@H](O[C@@]3(C(=O)O)O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC