Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA001308
PROPERTIES
| NPAID | NPA001308 |
|---|---|
| CLUSTER ID | 283 |
| NODE ID | 257 |
| NAME | Aeruginosin KT608A |
| FORMULA | C32H44N6O6 |
| MOLECULAR WEIGHT (Da) | 608.7400 |
| ACCURATE MASS (Da) | 608.3322 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | aeruginosa |
| InChIKey | HYPWKJJQJSEUDS-IMSYEFNNSA-N |
| InChI | InChI=1S/C32H44N6O6/c33-32(34)36-15-5-4-14-35-29(42)27-18-22-10-13-24(40)19-26(22)38(27)31(44)25(16-20-6-2-1-3-7-20)37-30(43)28(41)17-21-8-11-23(39)12-9-21/h1-3,6-9,11-12,22,24-28,39-41H,4-5,10,13-19H2,(H,35,42)(H,37,43)(H4,33,34,36)/t22-,24-,25-,26-,27+,28+/m1/s1 |
| SMILES | NC(N)=NCCCCNC(=O)[C@@H]1C[C@H]2CC[C@@H](O)C[C@H]2N1C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](O)CC1=CC=C(O)C=C1 |
ORIGINAL ISOLATION REFERENCE
| CITATION | Lifshits, Marina; Carmeli, Shmuel Metabolites of Microcystis aeruginosa bloom material from Lake Kinneret, Israel Journal of Natural Products 2012 75 (2) 209-219. | ||
|---|---|---|---|
| DOI | 10.1021/np200909x | PMID | 22280481 |
SYNTHESES
| CITATION 1 | Scherer M; Gademann K Total Synthesis and Structural Revision of Aeruginosin KT608A. Organic Letters 2017 19 (14) 3915-3918. DOI: 10.1021/acs.orglett.7b01822 PMID: 28696116 | ||
|---|---|---|---|
REVISIONS
| VERSION | SMILES | CITATION | ||
|---|---|---|---|---|
| Original Isolation | C1C[C@H](C[C@@H]2[C@H]1C[C@@H](N2C(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)O)C(=O)NCCCCN=C(N)N)O | Lifshits, Marina; Carmeli, Shmuel Metabolites of Microcystis aeruginosa bloom material from Lake Kinneret, Israel Journal of Natural Products 2012 75 (2) 209-219. DOI: 10.1021/np200909x PMID: 22280481 | ||
| 2 | NC(N)=NCCCCNC(=O)[C@@H]1C[C@H]2CC[C@@H](O)C[C@H]2N1C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](O)CC1=CC=C(O)C=C1 | Scherer M; Gademann K Total Synthesis and Structural Revision of Aeruginosin KT608A. Organic Letters 2017 19 (14) 3915-3918. DOI: 10.1021/acs.orglett.7b01822 PMID: 28696116 | ||
