LIPID MAPS

Structure Database (LMSD)

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Common Name

9-O-acetyl GTb1(d18:1/26:1(17Z))

Systematic Name

NeuAcα2-3Galβ1-3GalNAcβ1-4(9-OAc-NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601BL08

Formula

C₁₀₅H₁₈₁N₅O₄₈

Exact Mass

Calculate m/z

2280.187615

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

BYLBTXIGDSKETF-FAKNJRHZSA-N

InChi (Click to copy)

InChI=1S/C105H181N5O48/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-74(128)110-62(63(122)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-145-97-85(135)84(134)88(72(53-115)148-97)150-99-87(137)95(158-105(102(142)143)48-66(125)77(108-59(5)119)93(156-105)83(133)71(52-114)153-103(100(138)139)46-64(123)76(107-58(4)118)92(154-103)80(130)68(127)56-144-61(7)121)89(73(54-116)149-99)151-96-78(109-60(6)120)90(81(131)69(50-112)146-96)152-98-86(136)94(82(132)70(51-113)147-98)157-104(101(140)141)47-65(124)75(106-57(3)117)91(155-104)79(129)67(126)49-111/h22-23,42,44,62-73,75-99,111-116,122-127,129-137H,8-21,24-41,43,45-56H2,1-7H3,(H,106,117)(H,107,118)(H,108,119)(H,109,120)(H,110,128)(H,138,139)(H,140,141)(H,142,143)/b23-22-,44-42+/t62-,63+,64-,65-,66-,67+,68+,69+,70+,71+,72+,73+,75+,76+,77+,78+,79+,80+,81-,82-,83+,84+,85+,86+,87+,88+,89-,90+,91+,92+,93+,94-,95+,96-,97+,98-,99-,103+,104-,105-/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC