coumermycin A1

Properties Image MNX_ID MNXM11161 reference chebi:3907 formula C55H59N5O20 global charge 0 mol weight 1110.092 InChIKey WTIJXIZOODAMJT-DHFGXMAYSA-N InChI InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/t38-,39-,42+,43+,44-,45-,52-,53-/m1/s1 SMILES CO[C@@H]1[C@@H](OC(=O)C2=CC=C(C)N2)[C@@H](O)[C@H](OC2=CC=C3C(O)=C(NC(=O)C4=C(C)C(C(=O)NC5=C(O)C6=C(OC5=O)C(C)=C(O[C@@H]5OC(C)(C)[C@H](OC)[C@@H](OC(=O)C7=CC=C(C)N7)[C@H]5O)C=C6)=CN4)C(=O)OC3=C2C)OC1(C)C MNX internals InChI (mnx) InChI=1/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/t38-,39-,42+,43+,44-,45-,52-,53-/m1/s1 SMILES (mnx) [CH3:1][C:21]1=[CH:12][CH:16]=[C:29]([C:48](=[O:67])[O:77][C@H:42]2[C@@H:38]([OH:63])[C@H:52]([O:73][C:31]3=[C:24]([CH3:4])[C:40]4=[C:26]([CH:14]=[CH:18]3)[C:36]([OH:61])=[C:34]([N:59]=[C:46]([C:28]3=[CH:20][NH:56][C:33]([C:47](=[N:60][C:35]5=[C:37]([OH:62])[C:27]6=[C:41]([C:25]([CH3:5])=[C:32]([O:74][C@H:53]7[C@H:39]([OH:64])[C@H:43]([O:78][C:49]([C:30]8=[CH:17][CH:13]=[C:22]([CH3:2])[NH:58]8)=[O:68])[C@@H:45]([O:72][CH3:11])[C:55]([CH3:8])([CH3:9])[O:80]7)[CH:19]=[CH:15]6)[O:76][C:51]5=[O:70])[OH:66])=[C:23]3[CH3:3])[OH:65])[C:50](=[O:69])[O:75]4)[O:79][C:54]([CH3:6])([CH3:7])[C@@H:44]2[O:71][CH3:10])[NH:57]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 3 in models (compartimentalized) 0