| Properties | Image |
|---|
| MNX_ID | MNXM151886 |
 |
| reference | chebi:83215 |
| formula | C37H57FeN12O18S |
| global charge | 0 |
| mol weight | 1045.841 |
| InChIKey | RQZRKFJHRUDTLB-DFBZBFILSA-N |
| InChI | InChI=1S/C37H57N12O18S.Fe/c1-17(51)47(65)12-5-8-20(38)30(57)40-21(9-6-13-48(66)18(2)52)31(58)41-22(10-7-14-49(67)19(3)53)32(59)42-23(16-50)33(60)44-25(35(61)62)26(54)29-27(55)28(56)34(68-29)46-15-11-24(43-36(39)63)45(4)37(46)64;/h11,15,20-23,25-29,34,50,54-56H,5-10,12-14,16,38H2,1-4H3,(H2,39,63)(H,40,57)(H,41,58)(H,42,59)(H,44,60)(H,61,62);/q-3;+3/t20-,21-,22-,23-,25+,26-,27+,28+,29+,34+;/m0./s1 |
| SMILES | CC(=O)N1CCC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C(=O)O)[C@H](O)[C@H]2S[C@@H](N3C=CC(=NC(N)=O)N(C)C3=O)[C@H](O)[C@H]2O)NC(=O)[C@@H]2CCCN(C(C)=O)O[Fe](O1)ON(C(C)=O)CCC[C@H](N)C(=O)N2 |
MNX internals
| InChI (mnx) | InChI=1/C37H57N12O18S.Fe/c1-17(51)47(65)12-5-8-20(38)30(57)40-21(9-6-13-48(66)18(2)52)31(58)41-22(10-7-14-49(67)19(3)53)32(59)42-23(16-50)33(60)44-25(35(61)62)26(54)29-27(55)28(56)34(68-29)46-15-11-24(43-36(39)63)45(4)37(46)64;/h11,15,20-23,25-29,34,50,54-56H,5-10,12-14,16,38H2,1-4H3,(H2,39,63)(H,40,57)(H,41,58)(H,42,59)(H,44,60)(H,61,62);/q-3;+3/b43-24?;/t20-,21-,22-,23-,25+,26-,27+,28+,29+,34+;/m0./s1 |
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| SMILES (mnx) | [CH3:1][C:17]([N:47]([CH2:12][CH2:5][CH2:8][C@@H:20]([C:30](=[N:40][C@@H:21]([CH2:9][CH2:6][CH2:13][N:48]([C:18]([CH3:2])=[O:52])[O-:66])[C:31](=[N:41][C@@H:22]([CH2:10][CH2:7][CH2:14][N:49]([C:19]([CH3:3])=[O:53])[O-:67])[C:32](=[N:42][C@@H:23]([CH2:16][OH:50])[C:33](=[N:44][C@H:25]([C@@H:26]([C@@H:29]1[C@H:27]([OH:55])[C@@H:28]([OH:56])[C@H:34]([N:46]2[CH:15]=[CH:11][C:24](=[N:43][C:36](=[NH:39])[OH:63])[N:45]([CH3:4])[C:37]2=[O:64])[S:68]1)[OH:54])[C:35](=[O:61])[OH:62])[OH:60])[OH:59])[OH:58])[OH:57])[NH2:38])[O-:65])=[O:51].[Fe+3:69] |
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