(3Z)-phytochromobilin

Properties Image MNX_ID MNXM733867 reference chebi:57439 formula C33H34N4O6 global charge -2 mol weight 582.657 InChIKey DKMLMZVDTGOEGU-AIKFXVFZSA-L InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7-,26-13-,27-14-,28-15-/t19-/m1/s1 SMILES C=CC1=C(C)/C(=C/C2=N/C(=C\C3=C(CCC(=O)[O-])C(C)=C(/C=C4\NC(=O)[C@H](C)\C4=C\C)N3)C(CCC(=O)[O-])=C2C)NC1=O MNX internals InChI (mnx) InChI=1/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7-,26-13-,27-14-,28-15-/t19-/m1/s1 SMILES (mnx) [CH3:1]/[CH:7]=[C:20]1/[C@@H:19]([CH3:6])[C:32]([OH:42])=[N:37]/[C:27]1=[CH:14]\[C:25]1=[C:18]([CH3:5])[C:23]([CH2:10][CH2:12][C:31](=[O:40])[OH:41])=[C:29](/[CH:15]=[C:28]2/[C:22]([CH2:9][CH2:11][C:30](=[O:38])[OH:39])=[C:17]([CH3:4])[C:24](/[CH:13]=[C:26]3/[C:16]([CH3:3])=[C:21]([CH:8]=[CH2:2])[C:33]([OH:43])=[N:36]3)=[N:34]2)[NH:35]1

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 9 in models (compartimentalized) 2