a neolactoside IV(3)-alpha-NeuAc-nLc4Cer

Properties Image MNX_ID MNXM163289 reference chebi:90390 formula C41H66N3O31*2 global charge -1 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@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H]([*])O MNX internals InChI (mnx) InChI=1/C43H73N3O31/c1-12(52)16(44-13(2)53)11-68-39-30(63)29(62)34(22(10-51)72-39)74-40-31(64)36(26(59)19(7-48)69-40)75-38-24(46-15(4)55)28(61)33(21(9-50)71-38)73-41-32(65)37(27(60)20(8-49)70-41)77-43(42(66)67)5-17(56)23(45-14(3)54)35(76-43)25(58)18(57)6-47/h12,16-41,47-52,56-65H,5-11H2,1-4H3,(H,44,53)(H,45,54)(H,46,55)(H,66,67)/t12-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39-,40+,41+,43+/m1/s1/i1+1,2+1 SMILES (mnx) [13CH3:1][C@H:12]([C@H:16]([CH2:11][O:68][C@H:39]1[C@H:30]([OH:63])[C@@H:29]([OH:62])[C@H:34]([O:74][C@H:40]2[C@H:31]([OH:64])[C@@H:36]([O:75][C@H:38]3[C@H:24]([N:46]=[C:15]([CH3:4])[OH:55])[C@@H:28]([OH:61])[C@H:33]([O:73][C@H:41]4[C@H:32]([OH:65])[C@@H:37]([O:77][C@:43]5([C:42](=[O:66])[OH:67])[CH2:5][C@H:17]([OH:56])[C@@H:23]([N:45]=[C:14]([CH3:3])[OH:54])[C@H:35]([C@@H:25]([C@@H:18]([CH2:6][OH:47])[OH:57])[OH:58])[O:76]5)[C@@H:27]([OH:60])[C@@H:20]([CH2:8][OH:49])[O:70]4)[C@@H:21]([CH2:9][OH:50])[O:71]3)[C@@H:26]([OH:59])[C@@H:19]([CH2:7][OH:48])[O:69]2)[C@@H:22]([CH2:10][OH:51])[O:72]1)[N:44]=[C:13]([13CH3:2])[OH:53])[OH:52]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 3