| Properties | Image |
|---|
| MNX_ID | MNXM1583519 |
 |
| 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 |
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| SMILES (mnx) | [CH:1]1=[C:21]2[C@@H:20]3[C@H:19]([NH:48][O:49]([OH:50])=[O:51])[C@H:18]1[CH2:24][C:17]1=[CH:4][C@@H:14]([C@@H:15]([O:57][O:58][O:59]([OH:60])=[O:61])[C@:16]1([O:52][O:54](=[O:55])[OH:56])[OH:53])[CH2:22][C@:12]14[CH:3]=[C:9]([C@H:10]([CH2:32][CH2:33][C:34](=[CH2:35])[CH3:40])[C@:11]1([CH3:31])[CH2:30][C:29](=[CH2:41])[CH2:28]4)/[CH:13]=[C:8]1/[CH2:2]/[C:5](=[C:23]/2[C:27](=[NH:47])[CH2:26][CH2:25]3)[C@H:6]([CH2:42][NH:43][N:44]([NH2:45])=[NH:46])[C@@H:7]1[CH2:36][C:37](=[CH2:38])[CH3:39].[Ni+2:62] |
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