LIPID MAPS

Structure Database (LMSD)

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Common Name

9-O-acetyl GTb1(d18:1/22:0)

Systematic Name

NeuAcα2-3Galβ1-3GalNAcβ1-4(9-OAc-NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601BL04

Formula

C₁₀₁H₁₇₅N₅O₄₈

Exact Mass

Calculate m/z

2226.140665

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

AMNSEIDMBGPDCB-KOVOSSLISA-N

InChi (Click to copy)

InChI=1S/C101H175N5O48/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(124)106-58(59(118)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)51-141-93-81(131)80(130)84(68(49-111)144-93)146-95-83(133)91(154-101(98(138)139)44-62(121)73(104-55(5)115)89(152-101)79(129)67(48-110)149-99(96(134)135)42-60(119)72(103-54(4)114)88(150-99)76(126)64(123)52-140-57(7)117)85(69(50-112)145-95)147-92-74(105-56(6)116)86(77(127)65(46-108)142-92)148-94-82(132)90(78(128)66(47-109)143-94)153-100(97(136)137)43-61(120)71(102-53(3)113)87(151-100)75(125)63(122)45-107/h38,40,58-69,71-95,107-112,118-123,125-133H,8-37,39,41-52H2,1-7H3,(H,102,113)(H,103,114)(H,104,115)(H,105,116)(H,106,124)(H,134,135)(H,136,137)(H,138,139)/b40-38+/t58-,59+,60-,61-,62-,63+,64+,65+,66+,67+,68+,69+,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@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@@H](O)[C@@H](CO)O3)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)COC(=O)C)[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC