Tirandamycin B

Properties Image MNX_ID MNXM169247 reference chebi:222043 formula C22H27NO8 global charge 0 mol weight 433.457 InChIKey LYJKREGDQDJIDC-SMXDXXKISA-N InChI InChI=1S/C22H27NO8/c1-10(5-6-13(25)15-14(26)8-23-20(15)28)7-11(2)17-12(3)18-16(27)19-22(9-24,31-19)21(4,29-17)30-18/h5-7,11-12,17-19,24-25H,8-9H2,1-4H3,(H,23,28)/b6-5+,10-7+,15-13+/t11-,12-,17-,18+,19+,21+,22+/m1/s1 SMILES CC(/C=C/C(O)=C1/C(=O)CNC1=O)=C\[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)[C@@H]3O[C@@]32CO)[C@@H]1C MNX internals InChI (mnx) InChI=1/C22H27NO8/c1-10(5-6-13(25)15-14(26)8-23-20(15)28)7-11(2)17-12(3)18-16(27)19-22(9-24,31-19)21(4,29-17)30-18/h5-7,11-12,17-19,24-25H,8-9H2,1-4H3,(H,23,28)/b6-5+,10-7+,15-13+/t11-,12-,17-,18+,19+,21+,22+/m1/s1 SMILES (mnx) [CH3:1][C:10](/[CH:5]=[CH:6]/[C:13](=[C:15]1/[C:14](=[O:26])[CH2:8][N:23]=[C:20]1[OH:28])[OH:25])=[CH:7]\[C@@H:11]([CH3:2])[C@@H:17]1[C@@H:12]([CH3:3])[C@H:18]2[C:16](=[O:27])[C@H:19]3[C@@:22]([CH2:9][OH:24])([C@@:21]([CH3:4])([O:29]1)[O:30]2)[O:31]3

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 1 in models (compartimentalized) 0