13-deoxydaunorubicin

Properties Image MNX_ID MNXM6642 reference chebi:75297 formula C27H32NO9 global charge 1 mol weight 514.551 InChIKey XAMIMZAWZUSOPA-JIGXQNLBSA-O InChI InChI=1S/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/p+1/t11-,14-,16-,17-,22+,27-/m0/s1 SMILES CC[C@]1(O)CC2=C(C(O)=C3C(=O)C4=C(OC)C=CC=C4C(=O)C3=C2O)[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1 MNX internals InChI (mnx) InChI=1/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/t11-,14-,16-,17-,22+,27-/m0/s1 SMILES (mnx) [CH3:1][CH2:4][C@:27]1([OH:34])[CH2:9][C:13]2=[C:24]([OH:31])[C:20]3=[C:21]([C:25](=[O:32])[C:18]4=[C:12]([CH:6]=[CH:5][CH:7]=[C:15]4[O:35][CH3:3])[C:23]3=[O:30])[C:26]([OH:33])=[C:19]2[C@@H:16]([O:37][C@H:17]2[CH2:8][C@H:14]([NH2:28])[C@H:22]([OH:29])[C@H:11]([CH3:2])[O:36]2)[CH2:10]1

Parent-child relations graph

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