Saframycin A

Properties Image MNX_ID MNXM149187 reference chebi:219593 formula C29H30N4O8 global charge 0 mol weight 562.579 InChIKey JNEGMBHBUAJRSX-SHUHUVMISA-N InChI InChI=1S/C29H30N4O8/c1-11-23(35)14-8-17-22-21-15(24(36)12(2)28(41-6)26(21)38)7-16(32(22)4)18(9-30)33(17)19(10-31-29(39)13(3)34)20(14)25(37)27(11)40-5/h16-19,22H,7-8,10H2,1-6H3,(H,31,39)/t16-,17-,18-,19-,22-/m0/s1 SMILES COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)C(C)=O)N3[C@@H](C#N)[C@H](C2)N1C MNX internals InChI (mnx) InChI=1/C29H30N4O8/c1-11-23(35)14-8-17-22-21-15(24(36)12(2)28(41-6)26(21)38)7-16(32(22)4)18(9-30)33(17)19(10-31-29(39)13(3)34)20(14)25(37)27(11)40-5/h16-19,22H,7-8,10H2,1-6H3,(H,31,39)/t16-,17-,18-,19-,22-/m0/s1 SMILES (mnx) [CH3:1][C:11]1=[C:27]([O:40][CH3:5])[C:25](=[O:37])[C:20]2=[C:14]([CH2:8][C@H:17]3[C@H:22]4[C:21]5=[C:15]([CH2:7][C@@H:16]([C@H:18]([C:9]#[N:30])[N:33]3[C@H:19]2[CH2:10][NH:31][C:29]([C:13]([CH3:3])=[O:34])=[O:39])[N:32]4[CH3:4])[C:24](=[O:36])[C:12]([CH3:2])=[C:28]([O:41][CH3:6])[C:26]5=[O:38])[C:23]1=[O:35]

Parent-child relations graph

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