Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA023604
PROPERTIES
| NPAID | NPA023604 |
|---|---|
| CLUSTER ID | 263 |
| NODE ID | 141 |
| NAME | Necthreonin A |
| FORMULA | C53H95N11O13 |
| MOLECULAR WEIGHT (Da) | 1094.4070 |
| ACCURATE MASS (Da) | 1093.7111 |
| ORIGIN ORGANISM TYPE | Fungus |
| ORIGIN GENUS | Nectriopsis |
| ORIGIN SPECIES | sp. MSX53554 |
| InChIKey | OUYPVHQJZQZJSV-SJEQYAIMSA-N |
| InChI | InChI=1S/C53H95N11O13/c1-18-31(9)40(60-42(69)32(10)55-48(75)51(13,14)61-43(70)36(24-29(5)6)56-34(12)67)47(74)62-52(15,16)50(77)64-22-20-21-38(64)45(72)58-37(25-30(7)8)44(71)63-53(17,19-2)49(76)54-26-39(68)59-41(33(11)66)46(73)57-35(27-65)23-28(3)4/h28-33,35-38,40-41,65-66H,18-27H2,1-17H3,(H,54,76)(H,55,75)(H,56,67)(H,57,73)(H,58,72)(H,59,68)(H,60,69)(H,61,70)(H,62,74)(H,63,71)/t31-,32-,33+,35-,36-,37-,38-,40-,41-,53-/m0/s1 |
| SMILES | CC[C@H](C)[C@@H](C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@](C)(CC)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)CO)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Sica, Vincent P.; Rees, Evan R.; Raja, Huzefa A.; Rivera-Chávez, José; Burdette, Joanna E.; Pearce, Cedric J.; Oberlies, Nicholas H. In situ mass spectrometry monitoring of fungal cultures led to the identification of four peptaibols with a rare threonine residue Phytochemistry 2017 143 45-53. | ||
|---|---|---|---|
| DOI | 10.1016/j.phytochem.2017.07.004 | PMID | 28772192 |
