LIPID MAPS

Structure Database (LMSD)

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Common Name

GT1aa(d18:1/24:0)

Systematic Name

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

Synonyms

LM ID

LMSP0601BF05

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

Classification

String Representations

InChiKey (Click to copy)

WTMSHDXVBUKGBD-GBYXPULSSA-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(117)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-140-93-81(131)80(130)84(67(50-111)143-93)146-95-83(133)91(153-101(98(138)139)45-62(120)73(104-56(5)115)89(151-101)77(127)65(123)48-109)85(68(51-112)144-95)147-92-74(105-57(6)116)86(79(129)69(145-92)53-141-99(96(134)135)43-60(118)71(102-54(3)113)87(149-99)75(125)63(121)46-107)148-94-82(132)90(78(128)66(49-110)142-94)152-100(97(136)137)44-61(119)72(103-55(4)114)88(150-100)76(126)64(122)47-108/h39,41,58-69,71-95,107-112,117-123,125-133H,7-38,40,42-53H2,1-6H3,(H,102,113)(H,103,114)(H,104,115)(H,105,116)(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](CO[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](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[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]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC