Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA010874
PROPERTIES
| NPAID | NPA010874 |
|---|---|
| CLUSTER ID | 66 |
| NODE ID | 62 |
| NAME | Brocaenol B |
| FORMULA | C17H14O8 |
| MOLECULAR WEIGHT (Da) | 346.2910 |
| ACCURATE MASS (Da) | 346.0689 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Penicillium |
| ORIGIN SPECIES | brocae |
| InChIKey | OXAJFKDURZRJOW-KRWDZBQOSA-N |
| InChI | InChI=1S/C17H14O8/c1-8-7-24-15(22-2)12-13(19)11-9(18)5-4-6-10(11)25-17(12,14(8)20)16(21)23-3/h4-7,18H,1-3H3/t17-/m0/s1 |
| SMILES | CC1=COC(=C2C(=O)C3=C(C=CC=C3O)O[C@@]2(C1=O)C(=O)OC)OC |
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 |
