a neolactoside III(3)-alpha-Fuc-nLc4Cer

Properties Image MNX_ID MNXM13369 reference chebi:90379 formula C36H60N2O27*2 global charge 0 mol weight   InChIKey   InChI   SMILES [*]C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H]([*])O MNX internals InChI (mnx) InChI=1/C38H66N2O27/c1-10(45)14(39-12(3)46)9-58-35-28(56)25(53)30(17(7-43)63-35)64-38-29(57)33(22(50)16(6-42)61-38)67-34-19(40-13(4)47)32(66-36-26(54)23(51)20(48)11(2)59-36)31(18(8-44)62-34)65-37-27(55)24(52)21(49)15(5-41)60-37/h10-11,14-38,41-45,48-57H,5-9H2,1-4H3,(H,39,46)(H,40,47)/t10-,11+,14+,15-,16-,17-,18-,19-,20-,21+,22+,23-,24+,25-,26+,27-,28-,29-,30-,31-,32-,33+,34+,35-,36+,37+,38+/m1/s1/i1+1,3+1 SMILES (mnx) [13CH3:1][C@H:10]([C@H:14]([CH2:9][O:58][C@H:35]1[C@H:28]([OH:56])[C@@H:25]([OH:53])[C@H:30]([O:64][C@H:38]2[C@H:29]([OH:57])[C@@H:33]([O:67][C@H:34]3[C@H:19]([N:40]=[C:13]([CH3:4])[OH:47])[C@@H:32]([O:66][C@H:36]4[C@@H:26]([OH:54])[C@H:23]([OH:51])[C@H:20]([OH:48])[C@H:11]([CH3:2])[O:59]4)[C@H:31]([O:65][C@H:37]4[C@H:27]([OH:55])[C@@H:24]([OH:52])[C@@H:21]([OH:49])[C@@H:15]([CH2:5][OH:41])[O:60]4)[C@@H:18]([CH2:8][OH:44])[O:62]3)[C@@H:22]([OH:50])[C@@H:16]([CH2:6][OH:42])[O:61]2)[C@@H:17]([CH2:7][OH:43])[O:63]1)[N:39]=[C:12]([13CH3:3])[OH:46])[OH:45]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 5 in models (compartimentalized) 5