| Properties | Image (std) | Image (mnx) |
|---|
| MNX_ID | MNXM732834 |
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| reference | metacycM:CPD-9041 |
| formula (std) | C44H43CoN4O16 |
| global charge (std) | -7 |
| mol weight (std) | 942.773 |
| InChIKey (std) | VHHGJROBFDFFAE-QTESGACZSA-F |
| InChI (std) | InChI=1S/C44H51N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15,17,20,23-24H,5-14,16,18-19H2,1-4H3,(H8,46,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+2/p-8/b28-15-;/t20?,23-,24-,41-,42+,43+,44?;/m1./s1 |
| InChI (mnx) | InChI=1/C44H51N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15,17,20,23-24H,5-14,16,18-19H2,1-4H3,(H8,46,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+2/b28-15-;/t20?,23-,24-,41-,42+,43+,44?;/m1./s1 |
| SMILES (std) | CC1OC(=O)C[C@@]2(C)[C@H](CCC(=O)[O-])C3=CC4=[N+]5C(=CC6=C(CC(=O)[O-])C(CCC(=O)[O-])=C7CC8=[N+]9C(=C(CC(=O)[O-])[C@@]8(C)CCC(=O)[O-])C12N3[Co-2]95N67)[C@@H](CCC(=O)[O-])[C@]4(C)CC(=O)[O-] |
| SMILES (mnx) | [CH3:1][CH:20]1[C:44]23[C:40]4=[C:25]([CH2:14][C:37](=[O:59])[OH:60])[C@@:41]([CH3:2])([CH2:12][CH2:11][C:35](=[O:55])[OH:56])[C:30](=[N:47]4)[CH2:16][C:27]4=[C:21]([CH2:5][CH2:8][C:32](=[O:49])[OH:50])[C:22]([CH2:13][C:36](=[O:57])[OH:58])=[C:26](/[CH:15]=[C:28]5/[C@@H:23]([CH2:6][CH2:9][C:33](=[O:51])[OH:52])[C@:42]([CH3:3])([CH2:18][C:38](=[O:61])[OH:62])[C:31](=[NH+:46]5)[CH:17]=[C:29]([C@@H:24]([CH2:7][CH2:10][C:34](=[O:53])[OH:54])[C@:43]2([CH3:4])[CH2:19][C:39](=[O:63])[O:64]1)[N-:48]3)[N-:45]4.[Co+2:65] |
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