doxorubicinol

Properties Image MNX_ID MNXM1107866 reference chebi:133817 formula C27H31NO11 global charge 0 mol weight 545.541 InChIKey NKZRZOVSJNSBFR-FEMMEMONSA-N InChI InChI=1S/C27H31NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15-17,22,29-31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,16-,17-,22+,27-/m0/s1 SMILES COC1=C2C(=O)C3=C(O)C4=C(C[C@@](O)([C@@H](O)CO)C[C@@H]4O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)C(O)=C3C(=O)C2=CC=C1 MNX internals InChI (mnx) InChI=1/C27H31NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15-17,22,29-31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,16-,17-,22+,27-/m0/s1 SMILES (mnx) [CH3:1][C@H:10]1[C@@H:22]([OH:31])[C@@H:13]([NH2:28])[CH2:6][C@H:17]([O:39][C@H:15]2[CH2:8][C@@:27]([C@H:16]([CH2:9][OH:29])[OH:30])([OH:36])[CH2:7][C:12]3=[C:24]([OH:33])[C:20]4=[C:21]([C:25](=[O:34])[C:18]5=[C:11]([CH:4]=[CH:3][CH:5]=[C:14]5[O:37][CH3:2])[C:23]4=[O:32])[C:26]([OH:35])=[C:19]32)[O:38]1

Parent-child relations graph

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