LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0601GB06

Formula

C₁₀₆H₁₈₇N₅O₄₉

Exact Mass

Calculate m/z

2314.22948

Sum Composition

Hex(4)-HexNAc(2)-NeuAc(2)-Cer 44:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

GYBGURVATUESNJ-FDTYHQAUSA-N

InChi (Click to copy)

InChI=1S/C106H187N5O49/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(128)111-60(61(124)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-145-99-85(137)84(136)91(71(54-119)151-99)154-101-87(139)95(79(131)66(49-114)147-101)156-97-75(109-58(5)122)82(134)89(69(52-117)149-97)152-100-86(138)94(78(130)65(48-113)146-100)155-98-76(110-59(6)123)83(135)90(70(53-118)150-98)153-102-88(140)96(80(132)67(50-115)148-102)160-106(104(143)144)46-63(126)74(108-57(4)121)93(159-106)81(133)68(51-116)157-105(103(141)142)45-62(125)73(107-56(3)120)92(158-105)77(129)64(127)47-112/h41,43,60-71,73-102,112-119,124-127,129-140H,7-40,42,44-55H2,1-6H3,(H,107,120)(H,108,121)(H,109,122)(H,110,123)(H,111,128)(H,141,142)(H,143,144)/b43-41+/t60-,61+,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,73+,74+,75+,76+,77+,78-,79-,80-,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94-,95-,96-,97-,98-,99+,100-,101-,102-,105+,106-/m0/s1

SMILES (Click to copy)

[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O[C@H]5[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O[C@]7(C(O)=O)C[C@H](O)[C@H]([C@]([H])([C@H](O)[C@H](O[C@]8(C(O)=O)C[C@H](O)[C@H]([C@]([H])([C@H](O)[C@H](O)CO)O8)NC(=O)C)CO)O7)NC(=O)C)[C@@H](O)[C@@H](CO)O6)[C@@H](CO)O5)[C@@H](O)[C@@H](CO)O4)[C@@H](CO)O3)[C@@H](O)[C@@H](CO)O2)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC