Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA020380
PROPERTIES
| NPAID | NPA020380 |
|---|---|
| CLUSTER ID | 26 |
| NODE ID | 25 |
| NAME | Paenibacterin |
| FORMULA | C79H145N17O17 |
| MOLECULAR WEIGHT (Da) | 1605.1310 |
| ACCURATE MASS (Da) | 1604.1004 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Paenibacillus |
| ORIGIN SPECIES | sp. |
| InChIKey | GZPVAWHDCVFCAB-APSGCZIASA-N |
| InChI | InChI=1S/C79H145N17O17/c1-13-16-17-18-19-20-21-22-23-24-25-26-39-60(99)84-53(36-31-42-82)69(102)90-63(49(8)9)76(109)95-66-52(12)113-79(112)65(51(11)15-3)94-70(103)55(35-28-30-41-81)86-75(108)62(48(6)7)92-73(106)59-38-33-44-96(59)78(111)64(50(10)14-2)93-72(105)58(46-98)89-67(100)54(34-27-29-40-80)85-74(107)61(47(4)5)91-71(104)57(45-97)88-68(101)56(37-32-43-83)87-77(66)110/h47-59,61-66,97-98H,13-46,80-83H2,1-12H3,(H,84,99)(H,85,107)(H,86,108)(H,87,110)(H,88,101)(H,89,100)(H,90,102)(H,91,104)(H,92,106)(H,93,105)(H,94,103)(H,95,109)/t50-,51-,52+,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,65-,66-/m0/s1 |
| SMILES | CCCCCCCCCCCCCCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCN)CO)C(C)C)CCCCN)CO)[C@@H](C)CC)C(C)C)CCCCN)[C@@H](C)CC)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Guo Y; Huang E; Yuan C; Zhang L; Yousef AE Isolation of a Paenibacillus sp. strain and structural elucidation of its broad-spectrum lipopeptide antibiotic. Applied and Environmental Microbiology 2012 78 (9) 3156-3165. | ||
|---|---|---|---|
| DOI | 10.1128/AEM.07782-11 | PMID | 22367082 |
SYNTHESES
| CITATION 1 | Noden M; Moreira R; Huang E; Yousef A; Palmer M; Taylor SD Total Synthesis of Paenibacterin and Its Analogues. Journal of Organic Chemistry 2019 84 (9) 5339-5347. DOI: 10.1021/acs.joc.9b00364 PMID: 30969772 | ||
|---|---|---|---|
