cis-heme d hydroxychlorin gamma-spirolactone methyl ester

Properties Image MNX_ID MNXM46994 reference chebi:62810 formula C35H34FeN4O5 global charge 0 mol weight 646.525 InChIKey HSOAODYTIXUNJD-PFHIRXQESA-N InChI InChI=1S/C35H34N4O5.Fe/c1-8-21-18(3)24-14-25-20(5)23(10-11-32(40)43-7)29(38-25)17-31-35(13-12-33(41)44-35)34(6,42)30(39-31)16-28-22(9-2)19(4)26(37-28)15-27(21)36-24;/h8-9,14-17,42H,1-2,10-13H2,3-7H3;/q-2;+2/t34-,35+;/m0./s1 SMILES C=CC1=C(C)C2=[N+]3C1=CC1=C(C)C(C=C)=C4C=C5[N+]6=C(C=C7C(CCC(=O)OC)=C(C)C(=C2)N7[Fe-2]36N14)[C@]1(CCC(=O)O1)[C@@]5(C)O MNX internals InChI (mnx) InChI=1/C35H34N4O5.Fe/c1-8-21-18(3)24-14-25-20(5)23(10-11-32(40)43-7)29(38-25)17-31-35(13-12-33(41)44-35)34(6,42)30(39-31)16-28-22(9-2)19(4)26(37-28)15-27(21)36-24;/h8-9,14-17,42H,1-2,10-13H2,3-7H3;/q-2;+2/t34-,35+;/m0./s1 SMILES (mnx) [CH2:1]=[CH:8][C:21]1=[C:18]([CH3:3])/[C:24]2=[CH:14]/[C:25]3=[N:38]/[C:29](=[CH:17]\[C:31]4=[N:39]/[C:30](=[CH:16]\[C:28]5=[C:22]([CH:9]=[CH2:2])[C:19]([CH3:4])=[C:26](/[CH:15]=[C:27]/1[N-:36]2)[N-:37]5)[C@:34]([CH3:6])([OH:42])[C@@:35]41[CH2:13][CH2:12][C:33](=[O:41])[O:44]1)[C:23]([CH2:10][CH2:11][C:32](=[O:40])[O:43][CH3:7])=[C:20]3[CH3:5].[Fe+2:45]

Parent-child relations graph

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