LIPID MAPS

Structure Database (LMSD)

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Common Name

9-O-acetyl GTb1(d18:1/20:0)

Systematic Name

NeuAcα2-3Galβ1-3GalNAcβ1-4(9-OAc-NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601BL03

Formula

C₉₉H₁₇₁N₅O₄₈

Exact Mass

Calculate m/z

2198.109365

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

BMSYWSAECJIENC-RRZWXTPASA-N

InChi (Click to copy)

InChI=1S/C99H171N5O48/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-68(122)104-56(57(116)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)49-139-91-79(129)78(128)82(66(47-109)142-91)144-93-81(131)89(152-99(96(136)137)42-60(119)71(102-53(5)113)87(150-99)77(127)65(46-108)147-97(94(132)133)40-58(117)70(101-52(4)112)86(148-97)74(124)62(121)50-138-55(7)115)83(67(48-110)143-93)145-90-72(103-54(6)114)84(75(125)63(44-106)140-90)146-92-80(130)88(76(126)64(45-107)141-92)151-98(95(134)135)41-59(118)69(100-51(3)111)85(149-98)73(123)61(120)43-105/h36,38,56-67,69-93,105-110,116-121,123-131H,8-35,37,39-50H2,1-7H3,(H,100,111)(H,101,112)(H,102,113)(H,103,114)(H,104,122)(H,132,133)(H,134,135)(H,136,137)/b38-36+/t56-,57+,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+,90-,91+,92-,93-,97+,98-,99-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC