LIPID MAPS

Structure Database (LMSD)

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Common Name

GT3(d18:1/18:0)

Systematic Name

NeuAcα2-8NeuAcα2-8NeuAcα2-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601AL02

Formula

C₈₁H₁₄₂N₄O₃₇

Exact Mass

Calculate m/z

1762.935301

Sum Composition

Hex(2)-NeuAc(3)-Cer 36:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

FGZOGZVPODURFG-OUZGJUQWSA-N

InChi (Click to copy)

InChI=1S/C81H142N4O37/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(99)85-48(49(94)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-113-74-67(105)66(104)69(57(43-90)115-74)116-75-68(106)73(63(101)54(40-87)114-75)122-81(78(111)112)38-52(97)61(84-47(5)93)72(121-81)65(103)56(42-89)118-80(77(109)110)37-51(96)60(83-46(4)92)71(120-80)64(102)55(41-88)117-79(76(107)108)36-50(95)59(82-45(3)91)70(119-79)62(100)53(98)39-86/h32,34,48-57,59-75,86-90,94-98,100-106H,6-31,33,35-44H2,1-5H3,(H,82,91)(H,83,92)(H,84,93)(H,85,99)(H,107,108)(H,109,110)(H,111,112)/b34-32+/t48-,49+,50-,51-,52-,53+,54+,55+,56+,57+,59+,60+,61+,62+,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74+,75-,79+,80+,81-/m0/s1

SMILES (Click to copy)

[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC