| Properties | Image |
|---|
| MNX_ID | MNXM7345 |
 |
| reference | chebi:136888 |
| formula | C42H47N6NiO14 |
| global charge | -5 |
| mol weight | 918.559 |
| InChIKey | HHAOAZMDQIXGKF-MYQROCLPSA-G |
| InChI | InChI=1S/C42H54N6O14.Ni/c1-40(17-32(43)49)23(5-9-36(55)56)30-16-42-41(2,18-33(50)48-42)24(6-10-37(57)58)29(47-42)14-27-21(11-38(59)60)19(3-7-34(51)52)25(44-27)13-26-20(4-8-35(53)54)22(12-39(61)62)28(45-26)15-31(40)46-30;/h13-14,19-24,28,30H,3-12,15-18H2,1-2H3,(H10,43,44,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-7/t19-,20-,21-,22-,23+,24+,28+,30-,40-,41-,42-;/m0./s1 |
| SMILES | C[C@@]12CC(=O)N[C@@]13C[C@H]1[C@@H](CCC(=O)[O-])[C@](C)(CC(N)=O)C4=[N+]1[Ni-2]15N6C(=CC7=[N+]1[C@H](C4)[C@@H](CC(=O)[O-])[C@@H]7CCC(=O)[O-])[C@@H](CCC(=O)[O-])[C@H](CC(=O)[O-])C6=CC(=[N+]35)[C@H]2CCC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C42H54N6O14.Ni/c1-40(17-32(43)49)23(5-9-36(55)56)30-16-42-41(2,18-33(50)48-42)24(6-10-37(57)58)29(47-42)14-27-21(11-38(59)60)19(3-7-34(51)52)25(44-27)13-26-20(4-8-35(53)54)22(12-39(61)62)28(45-26)15-31(40)46-30;/h13-14,19-24,28,30H,3-12,15-18H2,1-2H3,(H10,43,44,45,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/t19-,20-,21-,22-,23+,24+,28+,30-,40-,41-,42-;/m0./s1 |
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| SMILES (mnx) | [CH3:1][C@:40]1([CH2:17][C:32]([NH-:43])=[O:49])[C@H:23]([CH2:5][CH2:9][C:36](=[O:55])[OH:56])[C@@H:30]2[CH2:16][C@@:42]34[C@@:41]([CH3:2])([CH2:18][C:33]([OH:50])=[N:48]3)[C@H:24]([CH2:6][CH2:10][C:37](=[O:57])[OH:58])[C:29](=[N:47]4)[CH:14]=[C:27]3[C@@H:21]([CH2:11][C:38](=[O:59])[OH:60])[C@H:19]([CH2:3][CH2:7][C:34](=[O:51])[OH:52])[C:25](=[CH:13][C:26]4=[N:45][C@H:28]([CH2:15][C:31]1=[N:46]2)[C@@H:22]([CH2:12][C:39](=[O:61])[OH:62])[C@@H:20]4[CH2:4][CH2:8][C:35](=[O:53])[OH:54])[NH2+:44]3.[Ni+2:63] |
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