| Properties | Image |
|---|
| MNX_ID | MNXM1584024 |
 |
| reference | seedM:cpd03916 |
| formula | C55H70CoN11O15 |
| global charge | -2 |
| mol weight | 1184.16 |
| InChIKey | OCNLJCZKGHKJGF-QOCQOLRHSA-J |
| InChI | InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t23-,24-,25-,26+,40?,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 |
| SMILES | C/C1=C2/[NH+]=C(/C=C3\[NH+]=C(/C(C)=C4/[C@@H](CCC(=O)[O-])[C@](C)(CC(N)=O)[C@](C)(C5N=C1[C@](C)(CCC(=O)[O-])[C@H]5CC(=O)[O-])N4[Co+]C[C@H]1O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]1O)[C@@](C)(CC(N)=O)[C@@H]3CCC(=O)[O-])C(C)(C)[C@@H]2CCC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C45H62N6O12.C10H13N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);2-4,6-7,10,16-17H,1H3,(H2,11,12,13);/q;;+3/b27-18?,36-21?,39-22?;;/t23-,24-,25-,26+,40?,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 |
 |
| SMILES (mnx) | [CH3:64][C@@H:65]1[CH2:66][C@H:67]([CH:68]2[CH:69]=[CH:70][C:71]3=[C:72]([CH3:73])[N:74]=[N:75][N:76]=[N:77]23)[N:78]([OH:79])[O:80]1[OH:81].[CH:1]1=[C:2]2[C:3]([OH:63])=[C:4]3[CH2:5][N:47](=[CH:43][C:38]4=[CH:35][C:29](=[C:23]([CH3:28])[C:17]5=[CH:13][CH:9]([C@:6]1([CH3:8])[C@@:7]([CH3:11])([CH2:12][C:16]([CH3:21])=[CH2:22])[C@H:10]2[CH2:15][CH2:20][C:27](=[CH2:33])[CH3:34])[C@H:14]([CH2:19][C:26](=[CH2:31])[CH3:32])[C@@:18]5([CH3:24])[CH2:25][CH2:30][C:37](=[CH2:41])[CH3:42])[C@H:36]([CH2:40][NH:46][N:48](=[NH:50])[NH2:51])[C:39]4([CH3:44])[CH3:45])[N:49]([O:53][O:56][O:58](=[O:61])[OH:62])[O@@:52]3([OH:54])[O:55][O:57]([OH:59])=[O:60].[Co+3:82] |
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