Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027163
PROPERTIES
| NPAID | NPA027163 |
|---|---|
| CLUSTER ID | 1788 |
| NODE ID | 1182 |
| NAME | Keratinicyclin B |
| FORMULA | C77H81Cl2N9O27 |
| MOLECULAR WEIGHT (Da) | 1635.4370 |
| ACCURATE MASS (Da) | 1633.4619 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Amycolatopsis |
| ORIGIN SPECIES | keratiniphila NRRL B24117 |
| InChIKey | AEVLWFIASHAORK-DUKPNVDBSA-N |
| InChI | InChI=1S/C77H81Cl2N9O27/c1-29-65(107-2)43(81)27-52(108-29)112-66-34-12-17-48(41(79)21-34)110-50-23-35-22-49(67(50)115-77-68(64(97)63(96)51(28-89)111-77)113-53-26-42(80)62(95)76(106)114-53)109-37-13-8-31(9-14-37)61(94)59(87-70(99)55(82)32-10-16-46(92)40(78)20-32)73(102)83-44(18-30-6-4-3-5-7-30)69(98)84-57(35)72(101)85-56-33-11-15-45(91)38(19-33)54-39(24-36(90)25-47(54)93)58(75(104)105)86-74(103)60(66)88-71(56)100/h3-17,19-25,29,42-44,51-53,55-66,68,76-77,89-97,106H,18,26-28,80-82H2,1-2H3,(H,83,102)(H,84,98)(H,85,101)(H,86,103)(H,87,99)(H,88,100)(H,104,105)/t29-,42-,43-,44-,51+,52-,53+,55+,56+,57+,58-,59+,60-,61+,62+,63+,64-,65-,66+,68+,76+,77-/m0/s1 |
| SMILES | CO[C@@H]1[C@@H](N)C[C@H](O[C@@H]2C3=CC(Cl)=C(C=C3)OC3=CC4=CC(=C3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@H](N)[C@@H](O)[C@H](O)O3)OC3=CC=C(C=C3)[C@@H](O)[C@@H](NC(=O)[C@H](N)C3=CC(Cl)=C(O)C=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)O)C2=CC(O)=CC(O)=C2C2=C(O)C=CC3=C2)O[C@H]1C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Xu, Fei; Wu, Yihan; Zhang, Chen; Davis, Katherine M.; Moon, Kyuho; Bushin, Leah B.; Seyedsayamdost, Mohammad R. A genetics-free method for high-throughput discovery of cryptic microbial metabolites Nature Chemical Biology 2019 15 (2) 161-168. | ||
|---|---|---|---|
| DOI | 10.1038/s41589-018-0193-2 | PMID | 30617293 |
