| Properties | Image |
|---|
| MNX_ID | MNXM726879 |
 |
| reference | biggM:cpgn |
| formula | C35H53FeN6O13 |
| global charge | 0 |
| mol weight | 821.683 |
| InChIKey | FQIVLXIUJLOKPL-DWZMLRRXSA-N |
| InChI | InChI=1S/C35H53N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43;/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48);/q-3;+3/b23-20+,24-21+,25-22+;/t27-,28-,29-;/m0./s1 |
| SMILES | CC(=O)N[C@@H](CCCN([O-])C(=O)/C=C(\C)CCO)C(=O)OCC/C(C)=C/C(=O)N([O-])CCC[C@@H]1NC(=O)[C@H](CCCN([O-])C(=O)/C=C(\C)CCO)NC1=O.[Fe+3] |
MNX internals
| InChI (mnx) | InChI=1/C35H53N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43;/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48);/q-3;+3/b23-20+,24-21+,25-22+;/t27-,28-,29-;/m0./s1 |
 |
| SMILES (mnx) | [CH3:1]/[C:23]([CH2:11][CH2:17][OH:42])=[CH:20]\[C:30]([N:39]([CH2:14][CH2:5][CH2:8][C@H:27]1[C:33]([OH:48])=[N:38][C@@H:28]([CH2:9][CH2:6][CH2:15][N:40]([C:32](/[CH:22]=[C:25](\[CH3:3])[CH2:13][CH2:19][O:54][C:35]([C@H:29]([CH2:10][CH2:7][CH2:16][N:41]([C:31](/[CH:21]=[C:24](\[CH3:2])[CH2:12][CH2:18][OH:43])=[O:46])[O-:53])[N:36]=[C:26]([CH3:4])[OH:44])=[O:50])=[O:47])[O-:52])[C:34]([OH:49])=[N:37]1)[O-:51])=[O:45].[Fe+3:55] |
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