Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA022511
PROPERTIES
| NPAID | NPA022511 |
|---|---|
| CLUSTER ID | 613 |
| NODE ID | 546 |
| NAME | Grassystatin E |
| FORMULA | C47H76N8O12 |
| MOLECULAR WEIGHT (Da) | 945.1690 |
| ACCURATE MASS (Da) | 944.5583 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Unknown-bacterium |
| ORIGIN SPECIES | sp. |
| InChIKey | LWDPHBQVPKIFQR-WBGBVLSYSA-N |
| InChI | InChI=1S/C47H76N8O12/c1-11-28(6)40(44(63)49-29(7)41(60)51-34(24-31-16-13-12-14-17-31)46(65)55-21-15-18-36(55)47(66)67-10)53-39(59)25-37(57)32(22-26(2)3)50-43(62)35(19-20-38(48)58)54(9)45(64)33(23-27(4)5)52-42(61)30(8)56/h12-14,16-17,26-30,32-37,40,56-57H,11,15,18-25H2,1-10H3,(H2,48,58)(H,49,63)(H,50,62)(H,51,60)(H,52,61)(H,53,59)/t28-,29-,30-,32-,33-,34+,35-,36-,37-,40-/m0/s1 |
| SMILES | CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)OC)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Al-Awadhi, Fatma H.; Law, Brian K.; Paul, Valerie J.; Luesch, Hendrik Grassystatins D-F, Potent Aspartic Protease Inhibitors from Marine Cyanobacteria as Potential Antimetastatic Agents Targeting Invasive Breast Cancer Journal of Natural Products 2017 80 (11) 2969-2986. | ||
|---|---|---|---|
| DOI | 10.1021/acs.jnatprod.7b00551 | PMID | 29087712 |
