LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0601EG08

Formula

C₉₂H₁₆₂N₄O₃₉

Exact Mass

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1947.081631

Sum Composition

Hex(3)-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)

CLQQDJDNIICVIC-TZVJUGOISA-N

InChi (Click to copy)

InChI=1S/C92H162N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(110)96-56(57(106)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-124-86-76(117)75(116)80(65(51-102)128-86)130-87-77(118)83(71(112)61(47-98)125-87)131-85-69(95-55(5)105)74(115)79(64(50-101)127-85)129-88-78(119)84(72(113)62(48-99)126-88)135-92(90(122)123)45-59(108)68(94-54(4)104)82(134-92)73(114)63(49-100)132-91(89(120)121)44-58(107)67(93-53(3)103)81(133-91)70(111)60(109)46-97/h20-21,40,42,56-65,67-88,97-102,106-109,111-119H,6-19,22-39,41,43-52H2,1-5H3,(H,93,103)(H,94,104)(H,95,105)(H,96,110)(H,120,121)(H,122,123)/b21-20-,42-40+/t56-,57+,58-,59-,60+,61+,62+,63+,64+,65+,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(C)=O)O)O)CO)O)O)O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC