LIPID MAPS

Structure Database (LMSD)

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Common Name

GT1b(d18:1/24:0)

Systematic Name

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

Synonyms

LM ID

LMSP0601AT05

Formula

C₁₀₁H₁₇₇N₅O₄₇

Exact Mass

Calculate m/z

2212.1614

Sum Composition

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

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

KVXOPDXKSDJLFR-PGUGWMCSSA-N

InChi (Click to copy)

InChI=1S/C101H177N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(124)106-58(59(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-140-93-81(131)80(130)84(68(51-112)143-93)145-95-83(133)91(153-101(98(138)139)45-62(121)73(104-56(5)116)89(151-101)79(129)67(50-111)148-99(96(134)135)43-60(119)71(102-54(3)114)87(149-99)75(125)63(122)46-107)85(69(52-113)144-95)146-92-74(105-57(6)117)86(77(127)65(48-109)141-92)147-94-82(132)90(78(128)66(49-110)142-94)152-100(97(136)137)44-61(120)72(103-55(4)115)88(150-100)76(126)64(123)47-108/h39,41,58-69,71-95,107-113,118-123,125-133H,7-38,40,42-53H2,1-6H3,(H,102,114)(H,103,115)(H,104,116)(H,105,117)(H,106,124)(H,134,135)(H,136,137)(H,138,139)/b41-39+/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)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