| Properties | Image |
|---|
| MNX_ID | MNXM733434 |
 |
| reference | biggM:fecrm |
| formula | C27H42FeN9O12 |
| global charge | 0 |
| mol weight | 740.529 |
| InChIKey | GGUNGDGGXMHBMJ-OCIDDWSYSA-N |
| InChI | InChI=1S/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-3;+3/t19-,20-,21-;/m0./s1 |
| SMILES | CC1=[O+][Fe-3]2345ON1CCC[C@@H]1NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCN(O2)C(C)=[O+]3)NC(=O)[C@H](CCCN(O4)C(C)=[O+]5)NC1=O |
MNX internals
| InChI (mnx) | InChI=1/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-3;+3/t19-,20-,21-;/m0./s1 |
 |
| SMILES (mnx) | [CH3:1][C:16]([N:34]([CH2:10][CH2:4][CH2:7][C@H:19]1[C:25]([OH:43])=[N:30][CH2:14][C:23]([OH:41])=[N:28][CH2:13][C:22]([OH:40])=[N:29][CH2:15][C:24]([OH:42])=[N:31][C@@H:20]([CH2:8][CH2:5][CH2:11][N:35]([C:17]([CH3:2])=[O:38])[O-:47])[C:26]([OH:44])=[N:33][C@@H:21]([CH2:9][CH2:6][CH2:12][N:36]([C:18]([CH3:3])=[O:39])[O-:48])[C:27]([OH:45])=[N:32]1)[O-:46])=[O:37].[Fe+3:49] |
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