Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00005724025 | Gold | 3 |
COMPOUND NPA020318
PROPERTIES
| NPAID | NPA020318 |
|---|---|
| CLUSTER ID | 2059 |
| NODE ID | 1648 |
| NAME | CDA4a |
| FORMULA | C67H78N14O26 |
| MOLECULAR WEIGHT (Da) | 1495.4330 |
| ACCURATE MASS (Da) | 1494.5212 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Streptomyces |
| ORIGIN SPECIES | coelicolor A3(2) |
| InChIKey | NQOKDPHJXPKXGQ-IANLQVDISA-N |
| InChI | InChI=1S/C67H78N14O26/c1-4-9-44-55(107-44)66(104)77-43(27-82)61(99)80-51-29(3)106-67(105)42(20-32-25-70-37-13-8-6-11-35(32)37)76-62(100)50(28(2)18-46(85)86)79-65(103)53(54(93)56(68)94)78-45(84)26-71-57(95)39(21-47(87)88)75-64(102)52(30-14-16-33(83)17-15-30)81-60(98)41(23-49(91)92)73-59(97)40(22-48(89)90)72-58(96)38(74-63(51)101)19-31-24-69-36-12-7-5-10-34(31)36/h5-8,10-17,20,24-25,28-29,38-41,43-44,50-55,69-70,82-83,93H,4,9,18-19,21-23,26-27H2,1-3H3,(H2,68,94)(H,71,95)(H,72,96)(H,73,97)(H,74,101)(H,75,102)(H,76,100)(H,77,104)(H,78,84)(H,79,103)(H,80,99)(H,81,98)(H,85,86)(H,87,88)(H,89,90)(H,91,92)/b42-20+/t28?,29-,38-,39+,40+,41+,43+,44?,50+,51?,52-,53-,54?,55?/m1/s1 |
| SMILES | CCCC1C(O1)C(=O)N[C@@H](CO)C(=O)NC2[C@H](OC(=O)/C(=C\C3=CNC4=CC=CC=C43)/NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC2=O)CC5=CNC6=CC=CC=C65)CC(=O)O)CC(=O)O)C7=CC=C(C=C7)O)CC(=O)O)C(C(=O)N)O)C(C)CC(=O)O)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Hojati Z, Milne C, Harvey B, Gordon L, Borg M, Flett F, Wilkinson B, Sidebottom PJ, Rudd BA, Hayes MA, Smith CP, Micklefield J Structure, Biosynthetic Origin, and Engineered Biosynthesis of Calcium-Dependent Antibiotics from Streptomyces coelicolor Chemistry & Biology 2002 9 (11) 1175-1187. | ||
|---|---|---|---|
| DOI | 10.1016/S1074-5521(02)00252-1 | PMID | 12445768 |
