Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA029350
PROPERTIES
| NPAID | NPA029350 |
|---|---|
| CLUSTER ID | 149 |
| NODE ID | 141 |
| NAME | Stechlisin E2 |
| FORMULA | C68H118N12O20 |
| MOLECULAR WEIGHT (Da) | 1423.7560 |
| ACCURATE MASS (Da) | 1422.8585 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Pseudomonas |
| ORIGIN SPECIES | sp. FhG100052 |
| InChIKey | HPJIGCCEYVHLSS-KNHRAITDSA-N |
| InChI | InChI=1S/C68H118N12O20/c1-15-17-18-19-20-21-42(82)33-53(84)70-46(28-35(3)4)60(91)72-44(23-26-54(85)86)59(90)80-57-41(14)100-68(99)45(24-27-55(87)88)73-66(97)56(40(13)16-2)79-64(95)50(32-39(11)12)74-58(89)43(22-25-52(69)83)71-61(92)47(29-36(5)6)76-65(96)51(34-81)78-63(94)48(30-37(7)8)75-62(93)49(31-38(9)10)77-67(57)98/h35-51,56-57,81-82H,15-34H2,1-14H3,(H2,69,83)(H,70,84)(H,71,92)(H,72,91)(H,73,97)(H,74,89)(H,75,93)(H,76,96)(H,77,98)(H,78,94)(H,79,95)(H,80,90)(H,85,86)(H,87,88)/t40-,41+,42-,43+,44+,45-,46+,47-,48+,49+,50-,51+,56-,57+/m0/s1 |
| SMILES | CCCCCCC[C@H](O)CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)O[C@@H]1C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Marner, Michael; Patras, Maria A.; Kurz, Michael; Zubeil, Florian; Förster, Frank; Schuler, Sören; Bauer, Armin; Hammann, Peter; Vilcinskas, Andreas; Schaberle, Till F.; Glaeser, Jens Molecular networking-guided discovery and characterization of stechlisins, a group of cyclic lipopeptides from a Pseudomonas sp. Journal of Natural Products 2020 83 (9) 2607-2617. | ||
|---|---|---|---|
| DOI | 10.1021/acs.jnatprod.0c00263 | PMID | 32822175 |
