LIPID MAPS

Structure Database (LMSD)

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Common Name

GT3(d18:1/20:0)

Systematic Name

NeuAcα2-8NeuAcα2-8NeuAcα2-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601AL03

Formula

C₈₃H₁₄₆N₄O₃₇

Exact Mass

Calculate m/z

1790.966601

Sum Composition

Hex(2)-NeuAc(3)-Cer 38:1;O2

Status

Active (generated by computational methods)

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Classification

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String Representations

InChiKey (Click to copy)

IJJDFAXZEWKYJD-WDDZQYMXSA-N

InChi (Click to copy)

InChI=1S/C83H146N4O37/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-60(101)87-50(51(96)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)46-115-76-69(107)68(106)71(59(45-92)117-76)118-77-70(108)75(65(103)56(42-89)116-77)124-83(80(113)114)40-54(99)63(86-49(5)95)74(123-83)67(105)58(44-91)120-82(79(111)112)39-53(98)62(85-48(4)94)73(122-82)66(104)57(43-90)119-81(78(109)110)38-52(97)61(84-47(3)93)72(121-81)64(102)55(100)41-88/h34,36,50-59,61-77,88-92,96-100,102-108H,6-33,35,37-46H2,1-5H3,(H,84,93)(H,85,94)(H,86,95)(H,87,101)(H,109,110)(H,111,112)(H,113,114)/b36-34+/t50-,51+,52-,53-,54-,55+,56+,57+,58+,59+,61+,62+,63+,64+,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76+,77-,81+,82+,83-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC