| Properties | Image |
|---|
| MNX_ID | MNXM149042 |
 |
| reference | metacycM:CPD-17185 |
| formula | C41H58FeN9O20 |
| global charge | 0 |
| mol weight | 1052.803 |
| InChIKey | YDEOVNTWYZIDCR-LDEMJYSLSA-K |
| InChI | InChI=1S/C41H61N9O20.Fe/c1-22(16-34(57)58)13-31(54)48(68)10-4-7-25-38(64)44-26(8-5-11-49(69)32(55)14-23(2)17-35(59)60)39(65)45-27(9-6-12-50(70)33(56)15-24(3)18-36(61)62)40(66)47-29(21-52)41(67)46-28(20-51)37(63)42-19-30(53)43-25;/h13-15,25-29,51-52,68-70H,4-12,16-21H2,1-3H3,(H,42,63)(H,43,53)(H,44,64)(H,45,65)(H,46,67)(H,47,66)(H,57,58)(H,59,60)(H,61,62);/q;+3/p-3/b22-13-,23-14+,24-15-; |
| SMILES | C/C(=C/C(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCN(O)C(=O)/C=C(/C)CC(=O)[O-])NC(=O)C(CCCN(O)C(=O)/C=C(\C)CC(=O)[O-])NC1=O)CC(=O)[O-].[Fe+3] |
MNX internals
| InChI (mnx) | InChI=1/C41H61N9O20.Fe/c1-22(16-34(57)58)13-31(54)48(68)10-4-7-25-38(64)44-26(8-5-11-49(69)32(55)14-23(2)17-35(59)60)39(65)45-27(9-6-12-50(70)33(56)15-24(3)18-36(61)62)40(66)47-29(21-52)41(67)46-28(20-51)37(63)42-19-30(53)43-25;/h13-15,25-29,51-52,68-70H,4-12,16-21H2,1-3H3,(H,42,63)(H,43,53)(H,44,64)(H,45,65)(H,46,67)(H,47,66)(H,57,58)(H,59,60)(H,61,62);/q;+3/b22-13-,23-14+,24-15-;/t25?,26?,27?,28?,29?; |
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| SMILES (mnx) | [CH3:1]/[C:22](=[CH:13]/[C:31]([N:48]([CH2:10][CH2:4][CH2:7][CH:25]1[C:38]([OH:64])=[N:44][CH:26]([CH2:8][CH2:5][CH2:11][N:49]([C:32](/[CH:14]=[C:23](\[CH3:2])[CH2:17][C:35](=[O:59])[OH:60])=[O:55])[OH:69])[C:39]([OH:65])=[N:45][CH:27]([CH2:9][CH2:6][CH2:12][N:50]([C:33](/[CH:15]=[C:24](/[CH3:3])[CH2:18][C:36](=[O:61])[OH:62])=[O:56])[OH:70])[C:40]([OH:66])=[N:47][CH:29]([CH2:21][OH:52])[C:41]([OH:67])=[N:46][CH:28]([CH2:20][OH:51])[C:37]([OH:63])=[N:42][CH2:19][C:30]([OH:53])=[N:43]1)[OH:68])=[O:54])[CH2:16][C:34](=[O:57])[OH:58].[Fe+3:71] |
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