Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA014353
PROPERTIES
| NPAID | NPA014353 |
|---|---|
| CLUSTER ID | 5128 |
| NODE ID | 3672 |
| NAME | Citrinalin B |
| FORMULA | C25H31N3O5 |
| MOLECULAR WEIGHT (Da) | 453.5390 |
| ACCURATE MASS (Da) | 453.2264 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Penicillium |
| ORIGIN SPECIES | citrinum |
| InChIKey | QVBARITWSQCBBV-QBDGMKJCSA-N |
| InChI | InChI=1S/C25H31N3O5/c1-22(2)11-16(29)19-17(33-22)8-7-15-20(19)26-21(30)25(15)12-24(28(31)32)13-27-9-5-6-14(27)10-18(24)23(25,3)4/h7-8,14,18H,5-6,9-13H2,1-4H3,(H,26,30)/t14-,18+,24-,25-/m0/s1 |
| SMILES | CC1(C)CC(=O)C2=C(C=CC3=C2NC(=O)[C@]32C[C@]3([N+](=O)[O-])CN4CCC[C@H]4C[C@@H]3C2(C)C)O1 |
ORIGINAL ISOLATION REFERENCE
| CITATION | Pimenta, Eli F.; Vita-Marques, Aline M.; Tininis, Aristeu; Seleghim, Mirna H. R.; Sette, Lara D.; Veloso, Katyuscya; Ferreira, Antonio G.; Williams, David E.; Patrick, Brian O.; Dalisay, Doralyn S.; Andersen, Raymond J.; Berlinck, Roberto G. S. Use of Experimental Design for the Optimization of the Production of New Secondary Metabolites by Two Penicillium Species Journal of Natural Products 2010 73 (11) 1821-1832. | ||
|---|---|---|---|
| DOI | 10.1021/np100470h | PMID | 21053938 |
REVISIONS
| VERSION | SMILES | CITATION | ||
|---|---|---|---|---|
| Original Isolation | CC1(CC(=O)C2=C(O1)C=CC3=C2NC(=O)[C@]34C[C@]5(CN6CCC[C@@H]6C[C@@H]5C4(C)C)[N+](=O)[O-])C | Pimenta, Eli F.; Vita-Marques, Aline M.; Tininis, Aristeu; Seleghim, Mirna H. R.; Sette, Lara D.; Veloso, Katyuscya; Ferreira, Antonio G.; Williams, David E.; Patrick, Brian O.; Dalisay, Doralyn S.; Andersen, Raymond J.; Berlinck, Roberto G. S. Use of Experimental Design for the Optimization of the Production of New Secondary Metabolites by Two Penicillium Species Journal of Natural Products 2010 73 (11) 1821-1832. DOI: 10.1021/np100470h PMID: 21053938 | ||
| 2 | CC1(C)CC(=O)C2=C(C=CC3=C2NC(=O)[C@]32C[C@]3([N+](=O)[O-])CN4CCC[C@H]4C[C@@H]3C2(C)C)O1 | Mercado-Marin, EV; Garcia-Reynaga, P; Romminger, S; Pimenta, EF; Romney, DK; Lodewyk, MW; Williams, DE; Andersen, RJ; Miller, SJ; Tantillo, DJ; Berlinck, RGS; Sarpong, R Total synthesis and isolation of citrinalin and cyclopiamine congeners. Nature 2014 509 (7500) 318-324. DOI: 10.1038/nature13273 PMID: 24828190 | ||
