10-deacetylbaccatin III

Properties Image MNX_ID MNXM1702 reference chebi:18193 formula C29H36O10 global charge 0 mol weight 544.597 InChIKey YWLXLRUDGLRYDR-ZHPRIASZSA-N InChI InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1 SMILES CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)C4=CC=CC=C4)[C@H]21)C3(C)C MNX internals InChI (mnx) InChI=1/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1 SMILES (mnx) [CH3:1][C:14]1=[C:20]2[C@@H:21]([OH:33])[C:23](=[O:34])[C@:27]3([CH3:5])[C@@H:18]([OH:32])[CH2:11][C@@H:19]4[C@@:28]([O:39][C:15]([CH3:2])=[O:30])([CH2:13][O:37]4)[C@H:22]3[C@H:24]([O:38][C:25]([C:16]3=[CH:9][CH:7]=[CH:6][CH:8]=[CH:10]3)=[O:35])[C@:29]([OH:36])([CH2:12][C@@H:17]1[OH:31])[C:26]2([CH3:3])[CH3:4]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 0