| Properties | Image |
|---|
| MNX_ID | MNXM737471 |
 |
| reference | keggC:C15817 |
| formula | C40H46FeN6O8S2 |
| global charge | 0 |
| mol weight | 858.821 |
| InChIKey | WKYVSAJNXWVOCL-KARXENAMSA-L |
| InChI | InChI=1S/C40H48N6O8S2.Fe/c1-17-23(7-9-35(47)48)31-14-32-24(8-10-36(49)50)18(2)28(44-32)12-33-38(22(6)56-16-26(42)40(53)54)20(4)30(46-33)13-34-37(21(5)55-15-25(41)39(51)52)19(3)29(45-34)11-27(17)43-31;/h11-14,21-22,25-26H,7-10,15-16,41-42H2,1-6H3,(H6,43,44,45,46,47,48,49,50,51,52,53,54);/q;+2/p-2/b27-11-,28-12-,29-11-,30-13-,31-14-,32-14-,33-12-,34-13-;/t21?,22?,25-,26-;/m0./s1 |
| SMILES | CC1=C(CCC(=O)O)C2=N/C1=C\c1c(C)c(C(C)SC[C@H](N)C(=O)O)c3n1[Fe]n1/c(c(C)c(CCC(=O)O)/c1=C/2)=C\C1=N/C(=C\3)C(C)=C1C(C)SC[C@H](N)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C40H48N6O8S2.Fe/c1-17-23(7-9-35(47)48)31-14-32-24(8-10-36(49)50)18(2)28(44-32)12-33-38(22(6)56-16-26(42)40(53)54)20(4)30(46-33)13-34-37(21(5)55-15-25(41)39(51)52)19(3)29(45-34)11-27(17)43-31;/h11-14,21-22,25-26,44-45H,7-10,15-16,41-42H2,1-6H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54);/q;+2/b27-11-,28-12-,29-11-,30-13-,31-14-,32-14-,33-12-,34-13-;/t21?,22?,25-,26-;/m0./s1 |
 |
| SMILES (mnx) | [CH3:1][C:17]1=[C:23]([CH2:7][CH2:9][C:35]([OH:47])=[O:48])[c:31]2[cH:14][c:32]3[c:24]([CH2:8][CH2:10][C:36](=[O:49])[OH:50])[c:18]([CH3:2])[c:28]([cH:12][c:33]4[n:46][c:30]([cH:13][c:34]5[c:37]([CH:21]([CH3:5])[S:55][CH2:15][C@@H:25]([C:39]([OH:51])=[O:52])[NH2:41])[c:19]([CH3:3])[c:29]([cH:11][c:27]1[n:43]2)[nH:45]5)[C:20]([CH3:4])=[C:38]4[CH:22]([CH3:6])[S:56][CH2:16][C@@H:26]([C:40](=[O:53])[OH:54])[NH2:42])[nH:44]3.[Fe+2:57] |
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