LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601AE08

Formula

C₉₈H₁₇₂N₄O₄₄

Exact Mass

Calculate m/z

2109.134456

Sum Composition

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

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

CCWSXBFSIMXWIN-BSMKXKSUSA-N

InChi (Click to copy)

InChI=1S/C98H172N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(117)102-57(58(113)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-133-91-79(125)77(123)83(66(51-108)137-91)139-92-80(126)78(124)84(67(52-109)138-92)140-93-81(127)88(74(120)63(48-105)135-93)142-90-71(101-56(5)112)85(73(119)62(47-104)134-90)141-94-82(128)89(75(121)64(49-106)136-94)146-98(96(131)132)45-60(115)70(100-55(4)111)87(145-98)76(122)65(50-107)143-97(95(129)130)44-59(114)69(99-54(3)110)86(144-97)72(118)61(116)46-103/h20-21,40,42,57-67,69-94,103-109,113-116,118-128H,6-19,22-39,41,43-53H2,1-5H3,(H,99,110)(H,100,111)(H,101,112)(H,102,117)(H,129,130)(H,131,132)/b21-20-,42-40+/t57-,58+,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-,97+,98-/m0/s1

SMILES (Click to copy)

C(N[C@]([C@](/C=C/CCCCCCCCCCCCC)([H])O)(CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O[C@@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O[C@]1(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O[C@]2(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O)O)(O2)[H])NC(C)=O)O)O)(O1)[H])NC(C)=O)O)O)NC(C)=O)O)O)O)O)O)[H])(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O