Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA008399
PROPERTIES
| NPAID | NPA008399 |
|---|---|
| CLUSTER ID | 617 |
| NODE ID | 433 |
| NAME | Penisimplicin B |
| FORMULA | C28H38O8 |
| MOLECULAR WEIGHT (Da) | 502.6040 |
| ACCURATE MASS (Da) | 502.2567 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Penicillium |
| ORIGIN SPECIES | simplicissimum |
| InChIKey | FGZLCLGKDVEDKX-ZFHDMKMQSA-N |
| InChI | InChI=1S/C28H38O8/c1-14-12-17-25(5)11-10-18(30)24(3,4)16(25)13-19(35-15(2)29)27(17,7)20-21(31)36-28(8,23(33)34-9)22(32)26(14,20)6/h16-17,19-20H,1,10-13H2,2-9H3/t16-,17+,19-,20+,25-,26-,27-,28+/m1/s1 |
| SMILES | C=C1C[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3C[C@@H](OC(C)=O)[C@]2(C)[C@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Komai, Shin-Ichirou; Hosoe, Tomoo; Itabashi, Takeshi; Nozawa, Koohei; Okada, Kaoru; De Campos Takaki, Galba Maria; Yaguchi, Takashi; Takizawa, Kayoko; Fukushima, Kazutaka; Kawai, Ken-Ichi Two new meroterpenoids, penisimplicin A and B, isolated from Penicillium simplicissimum Chemical and Pharmaceutical Bulletin 2005 53 (9) 1114-1117. | ||
|---|---|---|---|
| DOI | 10.1248/cpb.53.1114 | PMID | 16141578 |
REVISIONS
| VERSION | SMILES | CITATION | ||
|---|---|---|---|---|
| Original Isolation | CC(=O)O[C@H]1C[C@@H]2[C@](CCC(=O)C2(C)C)([C@@H]3[C@@]1([C@@H]4C(=O)O[C@@](C(=O)[C@]4(C(=C)C3)C)(C)C(=O)OC)C)C | Komai, Shin-Ichirou; Hosoe, Tomoo; Itabashi, Takeshi; Nozawa, Koohei; Okada, Kaoru; De Campos Takaki, Galba Maria; Yaguchi, Takashi; Takizawa, Kayoko; Fukushima, Kazutaka; Kawai, Ken-Ichi Two new meroterpenoids, penisimplicin A and B, isolated from Penicillium simplicissimum Chemical and Pharmaceutical Bulletin 2005 53 (9) 1114-1117. DOI: 10.1248/cpb.53.1114 PMID: 16141578 | ||
| 2 | C=C1C[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3C[C@@H](OC(C)=O)[C@]2(C)[C@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C | Shaaban, Mohamed; El-Metwally, Mohammad Magdy; Abdel-Razek, Ahmed Adel; Laatsch, Hartmut Terretonin M: A new meroterpenoid from the thermophilic Aspergillus terreus TM8 and revision of the absolute configuration of penisimplicins Natural Product Research 2018 32 (20) 2437-2446. DOI: 10.1080/14786419.2017.1419230 PMID: 29281919 | ||
