| Properties | Image |
|---|
| MNX_ID | MNXM1101937 |
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| reference | biggM:arbtn_fe3 |
| formula | C22H33FeN4O13 |
| global charge | -1 |
| mol weight | 617.366 |
| InChIKey | VKZKTOZRSOFPMT-UHFFFAOYSA-K |
| InChI | InChI=1S/C22H36N4O13.Fe/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28;/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36);/q;+2/p-3 |
| SMILES | CC(=O)N(O)CCCCC(NC(=O)CC(O)(CC(=O)NC(CCCCN(O)C(C)=O)C(=O)[O-])C(=O)[O-])C(=O)[O-].[Fe+2] |
MNX internals
| InChI (mnx) | InChI=1/C22H36N4O13.Fe/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28;/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36);/q;+2/t15?,16?,22?; |
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| SMILES (mnx) | [CH3:1][C:13]([N:25]([CH2:9][CH2:5][CH2:3][CH2:7][CH:15]([C:19](=[O:31])[OH:32])[N:23]=[C:17]([CH2:11][C:22]([CH2:12][C:18](=[N:24][CH:16]([CH2:8][CH2:4][CH2:6][CH2:10][N:26]([C:14]([CH3:2])=[O:28])[OH:39])[C:20](=[O:33])[OH:34])[OH:30])([C:21](=[O:35])[OH:36])[OH:37])[OH:29])[OH:38])=[O:27].[Fe+2:40] |
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