Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA000290
PROPERTIES
| NPAID | NPA000290 |
|---|---|
| CLUSTER ID | 66 |
| NODE ID | 62 |
| NAME | Brocaenol A |
| FORMULA | C16H14O8 |
| MOLECULAR WEIGHT (Da) | 334.2800 |
| ACCURATE MASS (Da) | 334.0689 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Penicillium |
| ORIGIN SPECIES | brocae |
| InChIKey | GFYIIWHEPPLOOW-CJNGLKHVSA-N |
| InChI | InChI=1S/C16H14O8/c1-7-6-23-14(20)11-12(18)10-8(17)4-3-5-9(10)24-16(11,13(7)19)15(21)22-2/h3-6,13,17-19H,1-2H3/t13-,16+/m1/s1 |
| SMILES | CC1=COC(=O)C2=C(C3=C(C=CC=C3O)O[C@@]2([C@@H]1O)C(=O)OC)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Bugni, Tim S.; Bernan, Valerie S.; Greenstein, Michael; Janso, Jeffrey E.; Maiese, William M.; Mayne, Charles L.; Ireland, Chris M. Brocaenols A-C: Novel polyketides from a marine-derived Penicillium brocae Journal of Organic Chemistry 2003 68 (5) 2014-2017. | ||
|---|---|---|---|
| DOI | 10.1021/jo020597w | PMID | 12608826 |
