aclacinomycin S

Properties Image MNX_ID MNXM10560 reference chebi:78303 formula C36H45NO13 global charge 0 mol weight 699.75 InChIKey DNZPQXXGAMXDHH-FCNQEGBTSA-N InChI InChI=1S/C36H45NO13/c1-7-36(45)14-23(49-24-12-20(37(4)5)34(16(3)48-24)50-25-13-22(39)30(40)15(2)47-25)27-18(29(36)35(44)46-6)11-19-28(33(27)43)32(42)26-17(31(19)41)9-8-10-21(26)38/h8-11,15-16,20,22-25,29-30,34,38-40,43,45H,7,12-14H2,1-6H3/t15-,16-,20-,22-,23-,24-,25-,29-,30+,34+,36+/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](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/C36H45NO13/c1-7-36(45)14-23(49-24-12-20(37(4)5)34(16(3)48-24)50-25-13-22(39)30(40)15(2)47-25)27-18(29(36)35(44)46-6)11-19-28(33(27)43)32(42)26-17(31(19)41)9-8-10-21(26)38/h8-11,15-16,20,22-25,29-30,34,38-40,43,45H,7,12-14H2,1-6H3/t15-,16-,20-,22-,23-,24-,25-,29-,30+,34+,36+/m0/s1 SMILES (mnx) [CH3:1][CH2:7][C@@:36]1([OH:45])[CH2:14][C@H:23]([O:49][C@H:24]2[CH2:12][C@H:20]([N:37]([CH3:4])[CH3:5])[C@H:34]([O:50][C@H:25]3[CH2:13][C@H:22]([OH:39])[C@H:30]([OH:40])[C@H:15]([CH3:2])[O:47]3)[C@H:16]([CH3:3])[O:48]2)[C:27]2=[C:18]([CH:11]=[C:19]3[C:28](=[C:33]2[OH:43])[C:32](=[O:42])[C:26]2=[C:17]([CH:9]=[CH:8][CH:10]=[C:21]2[OH:38])[C:31]3=[O:41])[C@H:29]1[C:35](=[O:44])[O:46][CH3:6]

Parent-child relations graph

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