| Properties | Image |
|---|
| MNX_ID | MNXM1100875 |
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| reference | metacycM:CPD-19721 |
| formula | C33H30FeN4O6 |
| global charge | 0 |
| mol weight | 634.47 |
| InChIKey | IWNXUEJVORLSHL-UHFFFAOYSA-J |
| InChI | InChI=1S/C33H34N4O6.Fe/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;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H5,34,35,36,37,38,39,40,41,42,43);/q;+4/p-4 |
| SMILES | C=CC1=C(C)C(=O)N2C1=CC1=C(C)C(CCC(=O)[O-])=C3C=C4C(CCC(=O)[O-])=C(C)C5=[N+]4[Fe]2(N13)[N+]1=C(O)C(C=C)=C(C)C1=C5 |
MNX internals
| InChI (mnx) | InChI=1/C33H34N4O6.Fe/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;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H5,34,35,36,37,38,39,40,41,42,43);/q;+4 |
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| SMILES (mnx) | [CH2:1]=[CH:7][C:20]1=[C:19]([CH3:6])[C:32](=[O: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])[NH:36]3)[N-:34]2)=[NH+:35]1.[Fe+4:44] |
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