Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00000424913 | Bronze | Scytonemin&A |
| CCMSLIB00000424914 | Bronze | Scytonemin&A |
COMPOUND NPA016204
PROPERTIES
| NPAID | NPA016204 |
|---|---|
| CLUSTER ID | 5554 |
| NODE ID | 141 |
| NAME | Scytonemin A |
| FORMULA | C71H106N12O21 |
| MOLECULAR WEIGHT (Da) | 1463.6920 |
| ACCURATE MASS (Da) | 1462.7595 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Scytonema |
| ORIGIN SPECIES | sp strain U-3-3 |
| InChIKey | BQKZAAFVKZMCPR-XLXWSZPNSA-N |
| InChI | InChI=1S/C71H106N12O21/c1-36(2)27-49-65(97)75-47(24-26-84)64(96)77-50(29-44-19-14-11-15-20-44)62(94)72-31-54(90)80-56(60(92)37(3)4)69(101)81-25-23-38(5)57(81)66(98)76-48(30-46(104-71(103)41(8)74-42(9)86)22-16-21-45(87)28-43-17-12-10-13-18-43)61(93)68(100)79-51(35-85)63(95)73-32-55(91)82-33-52(88)40(7)59(82)70(102)83-34-53(89)39(6)58(83)67(99)78-49/h10-15,17-20,36-41,45-53,56-61,84-85,87-89,92-93H,16,21-35H2,1-9H3,(H,72,94)(H,73,95)(H,74,86)(H,75,97)(H,76,98)(H,77,96)(H,78,99)(H,79,100)(H,80,90)/t38-,39-,40-,41-,45?,46-,47-,48+,49+,50+,51+,52-,53-,56+,57-,58-,59-,60-,61-/m0/s1 |
| SMILES | C[C@H]1CCN2[C@@H]1C(=O)N[C@@H]([C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N3C[C@@H]([C@@H]([C@H]3C(=O)N4C[C@@H]([C@@H]([C@H]4C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C2=O)[C@H](C(C)C)O)CC5=CC=CC=C5)CCO)CC(C)C)C)O)C)O)CO)O)C[C@H](CCCC(CC6=CC=CC=C6)O)OC(=O)[C@H](C)NC(=O)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Gregory L. Helms, Richard E. Moore,* Walter P. Niemczura, and Gregory M. L. Patterson Scytonemin A, a Novel Calcium Antagonist from a Blue-Green Alga Journal of Organic Chemistry 1988 (53) 1298-1307. | ||
|---|---|---|---|
| DOI | 10.1021/jo00241a033 | PMID | - |
SYNTHESES
| CITATION 1 | Liu J; Wang L; Zhang J; Xu Z; Ye T The total synthesis and stereochemical assignment of scytonemin A. Chemical Communications 2016 52 (5) 1002-5. DOI: 10.1039/c5cc08324a PMID: 26593048 | ||
|---|---|---|---|
