Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA033521
PROPERTIES
| NPAID | NPA033521 |
|---|---|
| CLUSTER ID | 9638 |
| NODE ID | 6443 |
| NAME | Palmerolide A |
| FORMULA | C33H48N2O7 |
| MOLECULAR WEIGHT (Da) | 584.7540 |
| ACCURATE MASS (Da) | 584.3462 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Candidatus Synoicihabitans |
| ORIGIN SPECIES | palmerolidicus |
| InChIKey | HEOKDDVDVGNHMR-MLTGTKGXSA-N |
| InChI | InChI=1S/C33H48N2O7/c1-23(2)20-31(38)35-19-18-25(4)21-26(5)30-22-24(3)12-8-6-10-14-29(42-33(34)40)28(37)17-16-27(36)13-9-7-11-15-32(39)41-30/h6,8,11-12,15-21,26-30,36-37H,7,9-10,13-14,22H2,1-5H3,(H2,34,40)(H,35,38)/b8-6+,15-11?,17-16+,19-18+,24-12+,25-21+/t26-,27+,28-,29+,30-/m1/s1 |
| SMILES | CC(C)=CC(=O)N/C=C/C(C)=C/[C@@H](C)[C@H]1C/C(C)=C/C=C/CC[C@H](OC(N)=O)[C@H](O)/C=C/[C@@H](O)CCCC=CC(=O)O1 |
ORIGINAL ISOLATION REFERENCE
| CITATION | Avalon, Nicole E.; Murray, Alison E.; Daligault, Hajnalka E.; Lo, Chien-Chi; Davenport, Karen W.; Dichosa, Armand E. K.; Chain, Patrick S. G.; Baker, Bill J. Bioinformatic and Mechanistic Analysis of the Palmerolide PKS-NRPS Biosynthetic Pathway From the Microbiome of an Antarctic Ascidian Frontiers in Chemistry 2021 9 802574. | ||
|---|---|---|---|
| DOI | 10.3389/fchem.2021.802574 | PMID | 35004620 |
REVISIONS
| VERSION | SMILES | CITATION | ||
|---|---|---|---|---|
| Original Isolation | CC(C)=CC(=O)N/C=C/C(C)=C/[C@@H](C)[C@H]1C/C(C)=C/C=C/CC[C@H](OC(N)=O)[C@@H](O)/C=C/[C@@H](O)CCC/C=C/C(=O)O1 | Avalon, Nicole E.; Murray, Alison E.; Daligault, Hajnalka E.; Lo, Chien-Chi; Davenport, Karen W.; Dichosa, Armand E. K.; Chain, Patrick S. G.; Baker, Bill J. Bioinformatic and Mechanistic Analysis of the Palmerolide PKS-NRPS Biosynthetic Pathway From the Microbiome of an Antarctic Ascidian Frontiers in Chemistry 2021 9 802574. DOI: 10.3389/fchem.2021.802574 PMID: 35004620 | ||
| 2 | CC(C)=CC(=O)N/C=C/C(C)=C/[C@@H](C)[C@H]1C/C(C)=C/C=C/CC[C@H](OC(N)=O)[C@H](O)/C=C/[C@@H](O)CCCC=CC(=O)O1 | Nicolaou, K C; Sun, Ya-Ping; Guduru, Ramakrishna; Banerji, Biswadip; Chen, David Y-K Total synthesis of the originally proposed and revised structures of palmerolide A and isomers thereof. Journal of the American Chemical Society 2008 130 (11) 3633-44. DOI: 10.1021/ja710485n PMID: 18298117 | ||
