Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA005240
PROPERTIES
| NPAID | NPA005240 |
|---|---|
| CLUSTER ID | 617 |
| NODE ID | 433 |
| NAME | Penisimplicin A |
| FORMULA | C30H40O10 |
| MOLECULAR WEIGHT (Da) | 560.6400 |
| ACCURATE MASS (Da) | 560.2621 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Penicillium |
| ORIGIN SPECIES | simplicissimum |
| InChIKey | LIFWJOZSNQRGRS-LNAZPTBHSA-N |
| InChI | InChI=1S/C30H40O10/c1-14-13-17-27(6)12-11-18(33)26(4,5)20(27)19(38-15(2)31)22(39-16(3)32)29(17,8)21-23(34)40-30(9,25(36)37-10)24(35)28(14,21)7/h17,19-22H,1,11-13H2,2-10H3/t17-,19-,20+,21-,22+,27-,28+,29-,30-/m0/s1 |
| SMILES | C=C1C[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3[C@H](OC(C)=O)[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]1[C@@H]2[C@](CCC(=O)C2(C)C)([C@H]3CC(=C)[C@]4([C@H]([C@@]3([C@H]1OC(=O)C)C)C(=O)O[C@@](C4=O)(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]3[C@H](OC(C)=O)[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 | ||
