tetracenomycin B3

Properties Image MNX_ID MNXM3364 reference chebi:32200 formula C21H14O8 global charge 0 mol weight 394.335 InChIKey NSKLWYCTXNPUBB-UHFFFAOYSA-N InChI InChI=1S/C21H14O8/c1-7-14-8(4-12(22)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(29-2)6-13(16)23/h3-6,22-23,25H,1-2H3,(H,27,28) SMILES COC1=CC2=C(C(=O)C3=C(O)C4=C(C)C(C(=O)O)=C(O)C=C4C=C3C2=O)C(O)=C1 MNX internals InChI (mnx) InChI=1/C21H14O8/c1-7-14-8(4-12(22)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(29-2)6-13(16)23/h3-6,22-23,25H,1-2H3,(H,27,28) SMILES (mnx) [CH3:1][C:7]1=[C:15]([C:21]([OH:27])=[O:28])[C:12]([OH:22])=[CH:4][C:8]2=[CH:3][C:10]3=[C:17]([C:19]([OH:25])=[C:14]12)[C:20](=[O:26])[C:16]1=[C:13]([OH:23])[CH:6]=[C:9]([O:29][CH3:2])[CH:5]=[C:11]1[C:18]3=[O:24]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 9 in models (compartimentalized) 0