Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA005946
PROPERTIES
| NPAID | NPA005946 |
|---|---|
| CLUSTER ID | 2847 |
| NODE ID | 141 |
| NAME | Microcin J25 |
| FORMULA | C101H139N23O27 |
| MOLECULAR WEIGHT (Da) | 2107.3570 |
| ACCURATE MASS (Da) | 2106.0211 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Escherichia |
| ORIGIN SPECIES | coli |
| InChIKey | FRJVEVHOMWPHHN-UHFFFAOYSA-N |
| InChI | InChI=1S/C101H139N23O27/c1-11-55(7)84(98(148)107-49-80(134)119-86(58(10)126)101(151)124-38-20-26-74(124)96(146)122-85(56(8)12-2)99(149)117-72(51-125)94(144)116-68(39-59-21-15-13-16-22-59)90(140)113-67(88(138)108-50-81(135)136)41-61-27-31-64(127)32-28-61)118-79(133)48-106-97(147)82(53(3)4)120-92(142)70(40-60-23-17-14-18-24-60)115-91(141)69(42-62-29-33-65(128)34-30-62)114-89(139)66-35-36-75(129)103-45-76(130)104-46-77(131)110-57(9)87(137)105-47-78(132)111-71(43-63-44-102-52-109-63)93(143)121-83(54(5)6)100(150)123-37-19-25-73(123)95(145)112-66/h13-18,21-24,27-34,44,52-58,66-74,82-86,125-128H,11-12,19-20,25-26,35-43,45-51H2,1-10H3,(H,102,109)(H,103,129)(H,104,130)(H,105,137)(H,106,147)(H,107,148)(H,108,138)(H,110,131)(H,111,132)(H,112,145)(H,113,140)(H,114,139)(H,115,141)(H,116,144)(H,117,149)(H,118,133)(H,119,134)(H,120,142)(H,121,143)(H,122,146)(H,135,136) |
| SMILES | CCC(C)C(NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCC(=O)NCC(=O)NCC(=O)NC(C)C(=O)NCC(=O)NC(CC2=CN=CN2)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)N1)C(C)C)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NCC(=O)O)C(C)CC)C(C)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Blond, Alain; Péduzzi, Jean; Goulard, Christophe; Chiuchiolo, María J; Barthélémy, Michel; Prigent, Yann; Salomón, Raúl A; Farías, Ricardo N; Moreno, Felipe; Rebuffat, Sylvie The cyclic structure of microcin J25, a 21-residue peptide antibiotic from Escherichia coli European Journal of Biochemistry 1999 259 (3) 747-756. | ||
|---|---|---|---|
| DOI | 10.1046/j.1432-1327.1999.00085.x | PMID | 10092860 |
REVISIONS
| VERSION | SMILES | CITATION | ||
|---|---|---|---|---|
| Original Isolation | CCC(C)C1C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)C(C)C)CC4=CC=CC=C4)CC5=CC=C(C=C5)O)CCC(=O)O)C(C)C)CC6=CN=CN6)C)CC7=CC=C(C=C7)O)CC8=CC=CC=C8)CO)C(C)CC)C(C)O | Blond, Alain; Péduzzi, Jean; Goulard, Christophe; Chiuchiolo, María J; Barthélémy, Michel; Prigent, Yann; Salomón, Raúl A; Farías, Ricardo N; Moreno, Felipe; Rebuffat, Sylvie The cyclic structure of microcin J25, a 21-residue peptide antibiotic from Escherichia coli European Journal of Biochemistry 1999 259 (3) 747-756. DOI: 10.1046/j.1432-1327.1999.00085.x PMID: 10092860 | ||
| 2 | CCC(C)C(NC(=O)CNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C1CCC(=O)NCC(=O)NCC(=O)NC(C)C(=O)NCC(=O)NC(CC2=CN=CN2)C(=O)NC(C(C)C)C(=O)N2CCCC2C(=O)N1)C(C)C)C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NCC(=O)O)C(C)CC)C(C)O | Rosengren, K Johan; Clark, Richard J; Daly, Norelle L; Göransson, Ulf; Jones, Alun; Craik, David J Microcin J25 has a threaded sidechain-to-backbone ring structure and not a head-to-tail cyclized backbone. Journal of the American Chemical Society 2003 125 (41) 12464-74. DOI: 10.1021/ja0367703 PMID: 14531690 | ||
