alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->3)-beta-D-GlcpNAc

Properties Image MNX_ID MNXM102600 reference chebi:71650 formula C39H65N3O29 global charge 0 mol weight 1039.941 InChIKey VARKPQSYEZTHQR-KGEZWTIHSA-N InChI InChI=1S/C39H65N3O29/c1-10(48)40-19-13(51)4-39(38(61)62,70-31(19)22(53)14(52)5-43)71-33-25(56)17(8-46)65-37(28(33)59)67-29-18(9-47)66-35(20(26(29)57)41-11(2)49)69-32-24(55)16(7-45)64-36(27(32)58)68-30-21(42-12(3)50)34(60)63-15(6-44)23(30)54/h13-37,43-47,51-60H,4-9H2,1-3H3,(H,40,48)(H,41,49)(H,42,50)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29+,30+,31+,32-,33-,34+,35-,36-,37-,39-/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]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](CO)O[C@H]1O MNX internals InChI (mnx) InChI=1/C39H65N3O29/c1-10(48)40-19-13(51)4-39(38(61)62,70-31(19)22(53)14(52)5-43)71-33-25(56)17(8-46)65-37(28(33)59)67-29-18(9-47)66-35(20(26(29)57)41-11(2)49)69-32-24(55)16(7-45)64-36(27(32)58)68-30-21(42-12(3)50)34(60)63-15(6-44)23(30)54/h13-37,43-47,51-60H,4-9H2,1-3H3,(H,40,48)(H,41,49)(H,42,50)(H,61,62)/t13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29+,30+,31+,32-,33-,34+,35-,36-,37-,39-/m0/s1 SMILES (mnx) [CH3:1][C:10](=[N:40][C@@H:19]1[C@@H:13]([OH:51])[CH2:4][C@@:39]([C:38](=[O:61])[OH:62])([O:71][C@H:33]2[C@@H:25]([OH:56])[C@@H:17]([CH2:8][OH:46])[O:65][C@@H:37]([O:67][C@@H:29]3[C@@H:18]([CH2:9][OH:47])[O:66][C@@H:35]([O:69][C@H:32]4[C@@H:24]([OH:55])[C@@H:16]([CH2:7][OH:45])[O:64][C@@H:36]([O:68][C@@H:30]5[C@@H:21]([N:42]=[C:12]([CH3:3])[OH:50])[C@H:34]([OH:60])[O:63][C@H:15]([CH2:6][OH:44])[C@H:23]5[OH:54])[C@@H:27]4[OH:58])[C@H:20]([N:41]=[C:11]([CH3:2])[OH:49])[C@H:26]3[OH:57])[C@@H:28]2[OH:59])[O:70][C@H:31]1[C@@H:22]([C@@H:14]([CH2:5][OH:43])[OH:52])[OH:53])[OH:48]

Parent-child relations graph

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