| Properties | Image |
|---|
| MNX_ID | MNXM1584787 |
 |
| 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) | [CH3:1][C:21]1=[C:36]2[C@@H:24]([CH2:10][CH2:13][C:32](=[O:56])[OH:57])[C:41]([CH3:3])([CH3:4])[C:28](=[N:49]2)[CH:18]=[C:27]2[C@@H:23]([CH2:9][CH2:12][C:31](=[O:54])[OH:55])[C@:43]([CH3:6])([CH2:19][C:29]([NH2:46])=[O:52])[C:39](=[C:22]([CH3:2])[C:37]3=[N:51][C@@:45]([CH3:8])([CH:40]4[C@H:26]([CH2:17][C:35](=[O:62])[OH:63])[C@@:42]([CH3:5])([CH2:16][CH2:15][C:34](=[O:60])[OH:61])[C:38]1=[N:50]4)[C@@:44]([CH3:7])([CH2:20][C:30]([NH2:47])=[O:53])[C@@H:25]3[CH2:11][CH2:14][C:33](=[O:58])[OH:59])[NH:48]2.[CH3:64][C@@H:67]1[C@@H:69]([OH:79])[C@@H:70]([OH:80])[C@H:73]([n:78]2[cH:66][n:77][c:68]3[c:71]([NH2:74])[n:75][cH:65][n:76][c:72]32)[O:81]1.[Co+3:82] |
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