Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA029348
PROPERTIES
| NPAID | NPA029348 |
|---|---|
| CLUSTER ID | 149 |
| NODE ID | 141 |
| NAME | Stechlisin C3 |
| FORMULA | C66H114N12O20 |
| MOLECULAR WEIGHT (Da) | 1395.7020 |
| ACCURATE MASS (Da) | 1394.8272 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Pseudomonas |
| ORIGIN SPECIES | sp. FhG100052 |
| InChIKey | PECYDWCMECOEMQ-FHIPJIAQSA-N |
| InChI | InChI=1S/C66H114N12O20/c1-15-16-17-18-19-20-40(80)30-51(82)68-43(25-33(2)3)57(88)74-48(31-53(85)86)62(93)78-55-39(14)98-66(97)42(22-24-52(83)84)70-64(95)54(38(12)13)77-61(92)47(29-37(10)11)71-56(87)41(21-23-50(67)81)69-58(89)44(26-34(4)5)73-63(94)49(32-79)76-60(91)45(27-35(6)7)72-59(90)46(28-36(8)9)75-65(55)96/h33-49,54-55,79-80H,15-32H2,1-14H3,(H2,67,81)(H,68,82)(H,69,89)(H,70,95)(H,71,87)(H,72,90)(H,73,94)(H,74,88)(H,75,96)(H,76,91)(H,77,92)(H,78,93)(H,83,84)(H,85,86)/t39-,40+,41-,42+,43-,44+,45-,46-,47+,48-,49-,54+,55-/m1/s1 |
| SMILES | CCCCCCC[C@H](O)CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(=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(C)C)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 |
