Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00006581620 | Gold | 3 |
COMPOUND NPA010037
PROPERTIES
| NPAID | NPA010037 |
|---|---|
| CLUSTER ID | 4082 |
| NODE ID | 68 |
| NAME | Duclauxin |
| FORMULA | C29H22O11 |
| MOLECULAR WEIGHT (Da) | 546.4840 |
| ACCURATE MASS (Da) | 546.1162 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Penicillium |
| ORIGIN SPECIES | stipitatum Thom |
| InChIKey | WBQDAYWQELBEPU-RGNIOYKTSA-N |
| InChI | InChI=1S/C29H22O11/c1-9-5-14(32)18-20-15(9)23(34)21-25(40-11(3)30)28(20,8-39-27(18)36)24-22(33)12-7-38-26(35)17-13(31)6-10(2)19(16(12)17)29(21,24)37-4/h5-7,21,24-25,31-32H,8H2,1-4H3/t21-,24?,25-,28-,29+/m0/s1 |
| SMILES | CO[C@@]12C3=C4C(=COC(=O)C4=C(O)C=C3C)C(=O)C1[C@]13COC(=O)C4=C(O)C=C(C)C(=C41)C(=O)[C@H]2[C@@H]3OC(C)=O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Fuska; Kuhr; Nemec; Fuskova Antitumor antibiotics produced by Penicillium stipitatum Thom Journal of Antibiotics 1974 27 (2) 123-127. | ||
|---|---|---|---|
| DOI | 10.7164/antibiotics.27.123 | PMID | 4856962 |
REVISIONS
| VERSION | SMILES | CITATION | ||
|---|---|---|---|---|
| Original Isolation | CC1=CC(=C2C3=C1C(=O)C4C(C3(COC2=O)C5C4(C6=C7C(=COC(=O)C7=C(C=C6C)O)C5=O)OC)OC(=O)C)O | Fuska; Kuhr; Nemec; Fuskova Antitumor antibiotics produced by Penicillium stipitatum Thom Journal of Antibiotics 1974 27 (2) 123-127. DOI: 10.7164/antibiotics.27.123 PMID: 4856962 | ||
| 2 | CO[C@@]12C3=C4C(=COC(=O)C4=C(O)C=C3C)C(=O)C1[C@]13COC(=O)C4=C(O)C=C(C)C(=C41)C(=O)[C@H]2[C@@H]3OC(C)=O | Cao, Pei; Yang, Jing; Miao, Cui-Ping; Yan, Yijun; Ma, Ya-Tuan; Li, Xiao-Nian; Zhao, Li-Xing; Huang, Sheng-Xiong New duclauxamide from Penicillium manginii YIM PH30375 and structure revision of the duclauxin family Organic Letters 2015 17 (5) 1146-1149. DOI: 10.1021/acs.orglett.5b00081 PMID: 25695664 | ||
