| Properties | Image |
|---|
| MNX_ID | MNXM1584762 |
 |
| reference | keggC:C22339 |
| formula | C34H30FeN4O10 |
| global charge | 0 |
| mol weight | 710.477 |
| InChIKey | YTCKFKAUGWIMPJ-FSQDTXDGSA-L |
| InChI | InChI=1S/C34H32N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h6,8-12H,5,7,13-14H2,1-4H3,(H6,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/q;+2/p-2/b8-6+;/t33-,34-;/m1./s1 |
| SMILES | CC1=C(CCC(=O)O)/C2=C/c3c(/C=C/C(=O)O)c(C)c4n3[Fe]N3/C(=C\C1=N2)C(=O)[C@](C)(CC(=O)O)/C3=C/C1=N/C(=C\4)[C@@](C)(CC(=O)O)C1=O |
MNX internals
| InChI (mnx) | InChI=1/C34H32N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h6,8-12,36-37H,5,7,13-14H2,1-4H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46);/q;+2/b8-6+,21-10-,23-9-,25-11-,26-12-;/t33-,34-;/m1./s1 |
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| SMILES (mnx) | [CH3:1][C:15]1=[C:17]([CH2:5][CH2:7][C:27]([OH:39])=[O:40])[c:21]2[cH:10][c:22]3[c:18](/[CH:6]=[CH:8]/[C:28]([OH:41])=[O:42])[c:16]([CH3:2])[c:20]([cH:11][c:25]4[n:38][c:24]([cH:12][c:26]5[nH:37][c:23]([cH:9][c:19]1[n:35]2)[C:31](=[O:47])[C@:34]5([CH3:4])[CH2:14][C:30]([OH:45])=[O:46])[C:32](=[O:48])[C@:33]4([CH3:3])[CH2:13][C:29](=[O:43])[OH:44])[nH:36]3.[Fe+2:49] |
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