| Properties | Image |
|---|
| MNX_ID | MNXM1102187 |
 |
| reference | seedM:cpd24958 |
| formula | C42H38FeN5O15 |
| global charge | -7 |
| mol weight | 908.631 |
| InChIKey | NPIQXARGBGVMKM-KQRLNVEUSA-G |
| InChI | InChI=1S/C42H45N5O15.Fe/c1-41(17-33(43)48)24(6-10-37(55)56)30-16-32-42(2,18-40(61)62)23(5-9-36(53)54)29(46-32)14-27-21(11-38(57)58)19(3-7-34(49)50)25(44-27)13-26-20(4-8-35(51)52)22(12-39(59)60)28(45-26)15-31(41)47-30;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H9-,43,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-2;+2/p-7/b26-13-,28-15-,29-14-;/t23-,24-,41+,42+;/m1./s1 |
| SMILES | C[C@@]1(CC(=O)[O-])C2=[N+]3C(=CC4=C(CC(=O)[O-])C(CCC(=O)[O-])=C5C=C6C(CCC(=O)[O-])=C(CC(=O)[O-])C7=C[C+]8N(C(=C2)[C@@H](CCC(=O)[O-])[C@]8(C)CC(N)=O)[Fe-2]3(N67)N54)[C@H]1CCC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C42H46N5O15.Fe/c1-41(17-33(43)48)24(6-10-37(55)56)30-16-32-42(2,18-40(61)62)23(5-9-36(53)54)29(46-32)14-27-21(11-38(57)58)19(3-7-34(49)50)25(44-27)13-26-20(4-8-35(51)52)22(12-39(59)60)28(45-26)15-31(41)47-30;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+2/b32-16-;/t23-,24-,41+,42+;/m1./s1 |
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| SMILES (mnx) | [CH3:1][C@:41]1([CH2:17][C:33](=[NH2+:43])[OH:48])[C@H:24]([CH2:6][CH2:10][C:37](=[O:55])[OH:56])[C-:30]2/[CH:16]=[C:32]3/[C@@:42]([CH3:2])([CH2:18][C:40](=[O:61])[OH:62])[C@H:23]([CH2:5][CH2:9][C:36](=[O:53])[OH:54])/[C:29](=[CH:14]/[C:27]4=[N:44]\[C:25](=[CH:13]/[C:26]5=[N:45]/[C:28](=[CH:15]\[C:31]1=[N:47]2)[C:22]([CH2:12][C:39](=[O:59])[OH:60])=[C:20]5[CH2:4][CH2:8][C:35](=[O:51])[OH:52])[C:19]([CH2:3][CH2:7][C:34](=[O:49])[OH:50])=[C:21]4[CH2:11][C:38](=[O:57])[OH:58])[N-:46]3.[Fe+2:63] |
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