| Properties | Image |
|---|
| MNX_ID | MNXM747343 |
 |
| reference | chebi:143771 |
| formula | C42H41FeN3O25 |
| global charge | -3 |
| mol weight | 1043.631 |
| InChIKey | GDDKOOSAVSOPQR-GYQOYKAHSA-H |
| InChI | InChI=1S/C42H47N3O25.Fe/c46-8-24-29(54)31(56)33(58)35(69-24)13-4-16(27(52)22(49)6-13)38(61)44-19-11-67-40(63)18(43-37(60)15-2-1-3-21(48)26(15)51)10-66-41(64)20(12-68-42(19)65)45-39(62)17-5-14(7-23(50)28(17)53)36-34(59)32(57)30(55)25(9-47)70-36;/h1-7,18-20,24-25,29-36,46-59H,8-12H2,(H,43,60)(H,44,61)(H,45,62);/q;+3/p-6/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-;/m0./s1 |
| SMILES | O=C1N[C@H]2COC(=O)[C@@H]3COC(=O)[C@H](COC2=O)NC(=O)c2cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c2O[Fe-3]25(Oc6cccc1c6O2)(O4)Oc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(c1O5)C(=O)N3 |
MNX internals
| InChI (mnx) | InChI=1/C42H47N3O25.Fe/c46-8-24-29(54)31(56)33(58)35(69-24)13-4-16(27(52)22(49)6-13)38(61)44-19-11-67-40(63)18(43-37(60)15-2-1-3-21(48)26(15)51)10-66-41(64)20(12-68-42(19)65)45-39(62)17-5-14(7-23(50)28(17)53)36-34(59)32(57)30(55)25(9-47)70-36;/h1-7,18-20,24-25,29-36,46-59H,8-12H2,(H,43,60)(H,44,61)(H,45,62);/q;+6/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-;/m0./s1 |
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| SMILES (mnx) | [Fe+6:71].[cH:1]1[cH:2][c:15]([C:37]([NH:43][C@H:18]2[CH2:10][O:66][C:41](=[O:64])[C@@H:20]([NH:45][C:39]([c:17]3[cH:5][c:14]([C@H:36]4[C@H:34]([OH:59])[C@@H:32]([OH:57])[C@H:30]([OH:55])[C@@H:25]([CH2:9][OH:47])[O:70]4)[cH:7][c:23]([OH:50])[c:28]3[OH:53])=[O:62])[CH2:12][O:68][C:42](=[O:65])[C@@H:19]([NH:44][C:38]([c:16]3[cH:4][c:13]([C@H:35]4[C@H:33]([OH:58])[C@@H:31]([OH:56])[C@H:29]([OH:54])[C@@H:24]([CH2:8][OH:46])[O:69]4)[cH:6][c:22]([OH:49])[c:27]3[OH:52])=[O:61])[CH2:11][O:67][C:40]2=[O:63])=[O:60])[c:26]([OH:51])[c:21]([OH:48])[cH:3]1 |
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