alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-alpha-D-GalpNAc

Properties Image MNX_ID MNXM152120 reference chebi:87450 formula C33H55N3O24 global charge 0 mol weight 877.8 InChIKey XUODHOBHGNCZSD-ZQZDFFEHSA-N InChI InChI=1S/C33H55N3O24/c1-9(41)34-17-12(44)4-33(32(52)53,59-27(17)20(46)13(45)5-37)60-28-23(49)16(8-40)56-31(24(28)50)58-26-19(36-11(3)43)30(55-15(7-39)22(26)48)57-25-18(35-10(2)42)29(51)54-14(6-38)21(25)47/h12-31,37-40,44-51H,4-8H2,1-3H3,(H,34,41)(H,35,42)(H,36,43)(H,52,53)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22+,23-,24+,25+,26+,27+,28-,29-,30-,31-,33-/m0/s1 SMILES CC(=O)N[C@@H]1[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](O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)[C@H]3O)[C@H]2NC(C)=O)[C@@H](O)[C@@H](CO)O[C@@H]1O MNX internals InChI (mnx) InChI=1/C33H55N3O24/c1-9(41)34-17-12(44)4-33(32(52)53,59-27(17)20(46)13(45)5-37)60-28-23(49)16(8-40)56-31(24(28)50)58-26-19(36-11(3)43)30(55-15(7-39)22(26)48)57-25-18(35-10(2)42)29(51)54-14(6-38)21(25)47/h12-31,37-40,44-51H,4-8H2,1-3H3,(H,34,41)(H,35,42)(H,36,43)(H,52,53)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22+,23-,24+,25+,26+,27+,28-,29-,30-,31-,33-/m0/s1 SMILES (mnx) [CH3:1][C:9](=[N:34][C@@H:17]1[C@@H:12]([OH:44])[CH2:4][C@@:33]([C:32](=[O:52])[OH:53])([O:60][C@H:28]2[C@@H:23]([OH:49])[C@@H:16]([CH2:8][OH:40])[O:56][C@@H:31]([O:58][C@@H:26]3[C@@H:19]([N:36]=[C:11]([CH3:3])[OH:43])[C@H:30]([O:57][C@@H:25]4[C@@H:18]([N:35]=[C:10]([CH3:2])[OH:42])[C@@H:29]([OH:51])[O:54][C@H:14]([CH2:6][OH:38])[C@@H:21]4[OH:47])[O:55][C@H:15]([CH2:7][OH:39])[C@H:22]3[OH:48])[C@@H:24]2[OH:50])[O:59][C@H:27]1[C@@H:20]([C@@H:13]([CH2:5][OH:37])[OH:45])[OH:46])[OH:41]

Parent-child relations graph

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