LIPID MAPS

Structure Database (LMSD)

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Common Name

GT1ba(d18:1/24:0)

Systematic Name

Galβ1-3(NeuAcα2-6)GalNAcβ1-4(NeuGcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601CF05

Formula

C₁₀₁H₁₇₇N₅O₄₈

Exact Mass

Calculate m/z

2228.156315

Sum Composition

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

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

XMJRVXBNPCWVIM-XEENCUCISA-N

InChi (Click to copy)

InChI=1S/C101H177N5O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-69(123)105-57(58(117)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)52-141-93-83(133)81(131)85(66(49-111)144-93)147-95-84(134)91(154-101(98(139)140)44-60(119)72(103-55(4)115)90(153-101)78(128)65(48-110)150-100(97(137)138)43-61(120)73(106-70(124)51-113)89(152-100)76(126)63(122)46-108)86(67(50-112)145-95)148-92-74(104-56(5)116)87(149-94-82(132)80(130)77(127)64(47-109)143-94)79(129)68(146-92)53-142-99(96(135)136)42-59(118)71(102-54(3)114)88(151-99)75(125)62(121)45-107/h38,40,57-68,71-95,107-113,117-122,125-134H,6-37,39,41-53H2,1-5H3,(H,102,114)(H,103,115)(H,104,116)(H,105,123)(H,106,124)(H,135,136)(H,137,138)(H,139,140)/b40-38+/t57-,58+,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,71+,72+,73+,74+,75+,76+,77-,78+,79-,80-,81+,82+,83+,84+,85+,86-,87+,88+,89+,90+,91+,92-,93+,94-,95-,99+,100+,101-/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[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)O)CO[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=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)CO)[C@H](NC(=O)CO)[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