roseoflavin

Properties Image MNX_ID MNXM12900 reference chebi:136521 formula C18H22N5O6 global charge -1 mol weight 404.403 InChIKey IGQLDUYTWDABFK-GUTXKFCHSA-M InChI InChI=1S/C18H23N5O6/c1-8-4-9-11(5-10(8)22(2)3)23(6-12(25)15(27)13(26)7-24)16-14(19-9)17(28)21-18(29)20-16/h4-5,12-13,15,24-27H,6-7H2,1-3H3,(H,21,28,29)/p-1/t12-,13+,15-/m0/s1 SMILES CC1=CC2=C(C=C1N(C)C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=NC(=O)[N-]C(=O)C1=N2 MNX internals InChI (mnx) InChI=1/C18H23N5O6/c1-8-4-9-11(5-10(8)22(2)3)23(6-12(25)15(27)13(26)7-24)16-14(19-9)17(28)21-18(29)20-16/h4-5,12-13,15,24-27H,6-7H2,1-3H3,(H,21,28,29)/t12-,13+,15-/m0/s1 SMILES (mnx) [CH3:1][C:8]1=[CH:4][C:9]2=[C:11]([CH:5]=[C:10]1[N:22]([CH3:2])[CH3:3])[N:23]([CH2:6][C@@H:12]([C@@H:15]([C@@H:13]([CH2:7][OH:24])[OH:26])[OH:27])[OH:25])[C:16]1=[N:20][C:18](=[O:29])[N:21]=[C:17]([OH:28])[C:14]1=[N:19]2

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 6 in models (compartimentalized) 0