LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601EG04

Formula

C₈₈H₁₅₆N₄O₃₉

Exact Mass

Calculate m/z

1893.034681

Sum Composition

Hex(3)-HexNAc-NeuAc(2)-Cer 40:1;O2

Status

Active (generated by computational methods)

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Classification

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String Representations

InChiKey (Click to copy)

HRMHQOGUHGAQTF-BOQKZAQBSA-N

InChi (Click to copy)

InChI=1S/C88H156N4O39/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-62(106)92-52(53(102)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)48-120-82-72(113)71(112)76(61(47-98)124-82)126-83-73(114)79(67(108)57(43-94)121-83)127-81-65(91-51(5)101)70(111)75(60(46-97)123-81)125-84-74(115)80(68(109)58(44-95)122-84)131-88(86(118)119)41-55(104)64(90-50(4)100)78(130-88)69(110)59(45-96)128-87(85(116)117)40-54(103)63(89-49(3)99)77(129-87)66(107)56(105)42-93/h36,38,52-61,63-84,93-98,102-105,107-115H,6-35,37,39-48H2,1-5H3,(H,89,99)(H,90,100)(H,91,101)(H,92,106)(H,116,117)(H,118,119)/b38-36+/t52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67-,68-,69+,70+,71+,72+,73+,74+,75-,76+,77+,78+,79-,80-,81-,82+,83-,84-,87+,88-/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC