aclacinomycin Y

Properties Image MNX_ID MNXM15489 reference chebi:77985 formula C42H51NO15 global charge 0 mol weight 809.862 InChIKey ADCDIHNCUQOKFP-SVEJIMAYSA-N InChI InChI=1S/C42H51NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-14,18-20,24,27-31,35,39-40,45-46,49,51H,8,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 SMILES CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C=CC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)C2=C(C=C3C(=O)C4=C(C(=O)C3=C2[O-])C(O)=CC=C4)[C@H]1C(=O)OC MNX internals InChI (mnx) InChI=1/C42H51NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-14,18-20,24,27-31,35,39-40,45-46,49,51H,8,15-17H2,1-7H3/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 SMILES (mnx) [CH3:1][CH2:8][C@@:42]1([OH:51])[CH2:17][C@H:28]([O:56][C@H:30]2[CH2:15][C@H:24]([N:43]([CH3:5])[CH3:6])[C@H:39]([O:58][C@H:31]3[CH2:16][C@H:27]([OH:46])[C@H:40]([O:57][C@H:29]4[CH:13]=[CH:12][C:25](=[O:44])[C@H:18]([CH3:2])[O:53]4)[C@H:20]([CH3:4])[O:55]3)[C@H:19]([CH3:3])[O:54]2)[C:33]2=[C:22]([CH:14]=[C:23]3[C:34](=[C:38]2[OH:49])[C:37](=[O:48])[C:32]2=[C:21]([CH:10]=[CH:9][CH:11]=[C:26]2[OH:45])[C:36]3=[O:47])[C@H:35]1[C:41](=[O:50])[O:52][CH3:7]

Parent-child relations graph

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