7-demethylmitomycin B

Properties Image MNX_ID MNXM1107806 reference chebi:85418 formula C15H17N3O6 global charge 0 mol weight 335.316 InChIKey SSPKMGDJOCSPSC-YBQQBMQWSA-N InChI InChI=1S/C15H17N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23)13-7(17(13)2)3-18(9)15/h6-7,13,20,23H,3-4H2,1-2H3,(H2,16,22)/t6-,7-,13-,15+,17?/m0/s1 SMILES CC1=C(O)C(=O)C2=C(C1=O)N1C[C@H]3[C@H](N3C)[C@]1(O)[C@H]2COC(N)=O MNX internals InChI (mnx) InChI=1/C15H17N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23)13-7(17(13)2)3-18(9)15/h6-7,13,20,23H,3-4H2,1-2H3,(H2,16,22)/t6-,7-,13-,15+,17?/m0/s1 SMILES (mnx) [CH3:1][C:5]1=[C:11]([OH:20])[C:12](=[O:21])[C:8]2=[C:9]([C:10]1=[O:19])[N:18]1[CH2:3][C@H:7]3[C@@H:13]([C@:15]1([OH:23])[C@H:6]2[CH2:4][O:24][C:14](=[NH:16])[OH:22])[N:17]3[CH3:2]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 2 in models (compartimentalized) 0