Mg-Protoporphyrin IX 13-monomethyl ester

Properties Image MNX_ID MNXM741291 reference seedM:cpd02762 formula C35H33MgN4O4 global charge -1 mol weight 597.978 InChIKey JHTBRMHXRULRGV-NCCDZXNNSA-L InChI InChI=1S/C35H35N4O4.Mg/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26;/h8-9,14-17H,1-2,10-13H2,3-7H3,(H2-,36,37,38,39,40,41);/q-1;+2/p-2/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-; SMILES C=CC1=C(C)C2=N/C1=C\C1=C(C)C(CCC(=O)OC)=C3/C=C4\N=C(/C=C5/C(C)=C(C=C)/C(=C/2)N5[Mg]N13)C(C)=C4CCC(=O)[O-] MNX internals InChI (mnx) InChI=1/C35H36N4O4.Mg/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26;/h8-9,14-17H,1-2,10-13H2,3-7H3,(H3,36,37,38,39,40,41);/q;+2/b26-14-,27-14-,28-15-,29-16?,30-15?,31-16-,32-17?,33-17-; SMILES (mnx) [CH2:1]=[CH:8][C:22]1=[C:18]([CH3:3])/[C:26]2=[CH:14]/[C:27]3=[N:38][C:32](=[CH:17][C:33]4=[N:39][C:29](=[CH:16][C:31]5=[C:23]([CH:9]=[CH2:2])[C:19]([CH3:4])=[C:28]([CH:15]=[C:30]1[N-:36]2)[NH2+:37]5)[C:21]([CH3:6])=[C:25]4[CH2:11][CH2:13][C:35](=[O:42])[O:43][CH3:7])[C:24]([CH2:10][CH2:12][C:34](=[O:40])[OH:41])=[C:20]3[CH3:5].[Mg+2:44]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 10 in models (compartimentalized) 0