| Properties | Image |
|---|
| MNX_ID | MNXM1583498 |
 |
| reference | keggC:C05777 |
| formula | C42H51N6NiO13 |
| global charge | 1 |
| mol weight | 906.592 |
| InChIKey | XLFIRMYGVLUNOY-SXMZNAGASA-M |
| InChI | InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27H,3-12,14-17H2,1-2H3,(H9,43,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61);/q;+2/p-1/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1 |
| SMILES | C[C@@]12CC(=O)N[C@@]13C[C@@H]1N=C(C[C@H]4N=C5/C(=C6/[C@@H](CCC(=O)O)[C@H](CC(=O)O)/C(=C/C(=N3)[C@H]2CCC(=O)O)N6[Ni+])C(=O)CC[C@H]5[C@@H]4CC(=O)O)[C@@](C)(CC(N)=O)[C@@H]1CCC(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27,45H,3-12,14-17H2,1-2H3,(H2,43,50)(H,48,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61);/q;+2/b24-13-,39-37-;/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1 |
 |
| SMILES (mnx) | [CH3:1][C@:40]1([CH2:16][C:30]([NH2:43])=[O:50])[C@H:22]([CH2:5][CH2:9][C:33]([OH:54])=[O:55])[C@@H:27]2[CH2:15][C@@:42]34[C@@:41]([CH3:2])([CH2:17][C:31](=[O:51])[NH:48]3)[C@H:23]([CH2:6][CH2:10][C:34](=[O:56])[OH:57])[C:26](=[N:47]4)/[CH:13]=[C:24]3/[C@@H:20]([CH2:11][C:35](=[O:58])[OH:59])[C@H:19]([CH2:4][CH2:8][C:32]([OH:52])=[O:53])/[C:39](=[C:37]4\[C:28](=[O:49])[CH2:7][CH2:3][C@H:18]5[C@H:21]([CH2:12][C:36]([OH:60])=[O:61])[C@@H:25]([CH2:14][C:29]1=[N:44]2)[N:46]=[C:38]54)[NH:45]3.[Ni+2:62] |
|