baccatin III

Properties Image MNX_ID MNXM2003 reference chebi:32898 formula C31H38O11 global charge 0 mol weight 586.634 InChIKey OVMSOCFBDVBLFW-VHLOTGQHSA-N InChI InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 SMILES CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O MNX internals InChI (mnx) InChI=1/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 SMILES (mnx) [CH3:1][C:15]1=[C:22]2[C@@H:23]([O:40][C:16]([CH3:2])=[O:32])[C:25](=[O:36])[C@:29]3([CH3:6])[C@@H:20]([OH:35])[CH2:12][C@@H:21]4[C@@:30]([O:42][C:17]([CH3:3])=[O:33])([CH2:14][O:39]4)[C@H:24]3[C@H:26]([O:41][C:27]([C:18]3=[CH:10][CH:8]=[CH:7][CH:9]=[CH:11]3)=[O:37])[C@:31]([OH:38])([CH2:13][C@@H:19]1[OH:34])[C:28]2([CH3:4])[CH3:5]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 4 in models (compartimentalized) 0