LIPID MAPS

Structure Database (LMSD)

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Common Name

GT2(d18:1/24:0)

Systematic Name

GalNAcβ1-4(NeuAcα2-8NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601AO05

Formula

C₉₅H₁₆₇N₅O₄₂

Exact Mass

Calculate m/z

2050.108575

Sum Composition

Hex(2)-HexNAc-NeuAc(3)-Cer 42:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

NUSMSQFIKCNUHN-XGPYQWRESA-N

InChi (Click to copy)

InChI=1S/C95H167N5O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-68(116)100-57(58(111)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-131-88-79(123)78(122)81(66(50-105)133-88)135-89-80(124)86(82(67(51-106)134-89)136-87-72(99-56(6)110)77(121)74(118)63(47-102)132-87)142-95(92(129)130)45-61(114)71(98-55(5)109)85(141-95)76(120)65(49-104)138-94(91(127)128)44-60(113)70(97-54(4)108)84(140-94)75(119)64(48-103)137-93(90(125)126)43-59(112)69(96-53(3)107)83(139-93)73(117)62(115)46-101/h39,41,57-67,69-89,101-106,111-115,117-124H,7-38,40,42-52H2,1-6H3,(H,96,107)(H,97,108)(H,98,109)(H,99,110)(H,100,116)(H,125,126)(H,127,128)(H,129,130)/b41-39+/t57-,58+,59-,60-,61-,62+,63+,64+,65+,66+,67+,69+,70+,71+,72+,73+,74-,75+,76+,77+,78+,79+,80+,81+,82-,83+,84+,85+,86+,87-,88+,89-,93+,94+,95-/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]3O[C@@H]([C@@H]([C@@H]([C@H]3NC(C)=O)O)O)CO)[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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC