| Properties | Image |
|---|
| MNX_ID | MNXM737853 |
 |
| reference | seedM:cpd11312 |
| formula | C49H54FeN4O6 |
| global charge | -2 |
| mol weight | 850.838 |
| InChIKey | ZGGYGTCPXNDTRV-ONCSLILDSA-J |
| InChI | InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-4/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-; |
| SMILES | C=CC1=C(C)C2=N/C1=C\C1=C(C)C(CCC(=O)[O-])=C3/C=C4\N=C(/C=C5/C(C)=C(C(O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)/C(=C/2)N5[Fe]N13)C(C=O)=C4CCC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/b29-15+,30-17+,38-23-,39-25?,40-24?,41-23-,42-26?,43-26-,44-24-,45-25-;/t46?; |
 |
| SMILES (mnx) | [CH2:1]=[CH:9][C:34]1=[C:31]([CH3:6])[C:39]2=[CH:25][C:45]3=[N:52][C:40](=[CH:24][C:44]4=[N:53][C:43](=[C:36]([CH2:20][CH2:22][C:48](=[O:58])[OH:59])[C:37]4=[CH:27][OH:54])[CH:26]=[C:42]4[C:35]([CH2:19][CH2:21][C:47](=[O:56])[OH:57])=[C:32]([CH3:7])/[C:38](=[CH:23]/[C:41]1=[NH+:50]2)[N-:51]4)[C:33]([CH3:8])=[C:49]3[CH:46]([CH2:18][CH2:12]/[CH:17]=[C:30](\[CH3:5])[CH2:16][CH2:11]/[CH:15]=[C:29](\[CH3:4])[CH2:14][CH2:10][CH:13]=[C:28]([CH3:2])[CH3:3])[OH:55].[Fe+2:60] |
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