LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-8NeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601FH08

Formula

C₉₂H₁₆₂N₄O₄₀

Exact Mass

Calculate m/z

1963.076546

Sum Composition

Hex(3)-HexNAc-NeuAc-NeuGc-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

KRMSLGXIQZGDOZ-DCBJOZMYSA-N

InChi (Click to copy)

InChI=1S/C92H162N4O40/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-65(110)95-55(56(106)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)52-125-86-76(118)75(117)80(64(50-102)129-86)131-87-77(119)83(71(113)60(46-98)126-87)132-85-69(94-54(4)105)74(116)79(63(49-101)128-85)130-88-78(120)84(72(114)61(47-99)127-88)136-92(90(123)124)44-58(108)68(96-66(111)51-103)82(135-92)73(115)62(48-100)133-91(89(121)122)43-57(107)67(93-53(3)104)81(134-91)70(112)59(109)45-97/h19-20,39,41,55-64,67-88,97-103,106-109,112-120H,5-18,21-38,40,42-52H2,1-4H3,(H,93,104)(H,94,105)(H,95,110)(H,96,111)(H,121,122)(H,123,124)/b20-19-,41-39+/t55-,56+,57-,58-,59+,60+,61+,62+,63+,64+,67+,68+,69+,70+,71-,72-,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83-,84-,85-,86+,87-,88-,91+,92-/m0/s1

SMILES (Click to copy)

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