Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA020284
PROPERTIES
| NPAID | NPA020284 |
|---|---|
| CLUSTER ID | 149 |
| NODE ID | 141 |
| NAME | Entolysin A |
| FORMULA | C81H141N17O23 |
| MOLECULAR WEIGHT (Da) | 1721.1150 |
| ACCURATE MASS (Da) | 1720.0386 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Pseudomonas |
| ORIGIN SPECIES | entomophila |
| InChIKey | VTRUYCBNPXAOKM-UHFFFAOYSA-N |
| InChI | InChI=1S/C81H141N17O23/c1-18-20-21-22-23-24-48(100)37-62(104)85-53(33-40(3)4)72(111)89-52(28-32-63(105)106)68(107)86-50(26-30-60(83)102)70(109)95-64(44(11)12)78(117)91-55(35-42(7)8)74(113)88-51(27-31-61(84)103)71(110)96-65(45(13)14)79(118)90-54(34-41(5)6)73(112)87-49(25-29-59(82)101)69(108)94-58-39-121-81(120)67(47(17)19-2)98-76(115)57(38-99)93-75(114)56(36-43(9)10)92-80(119)66(46(15)16)97-77(58)116/h40-58,64-67,99-100H,18-39H2,1-17H3,(H2,82,101)(H2,83,102)(H2,84,103)(H,85,104)(H,86,107)(H,87,112)(H,88,113)(H,89,111)(H,90,118)(H,91,117)(H,92,119)(H,93,114)(H,94,108)(H,95,109)(H,96,110)(H,97,116)(H,98,115)(H,105,106) |
| SMILES | CCCCCCCC(O)CC(NC(CC(C)C)C(NC(CCC(O)=O)C(NC(CCC(N)=O)C(NC(C(C)C)C(NC(CC(C)C)C(NC(CCC(N)=O)C(NC(C(C)C)C(NC(CC(C)C)C(NC(CCC(N)=O)C(NC(CO1)C(NC(C(C)C)C(NC(CC(C)C)C(NC(CO)C(NC(C(C)CC)C1=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Bode, Helge B; Reimer, Daniela; Fuchs, Sebastian W; Kirchner, Ferdinand; Dauth, Christina; Kegler, Carsten; Lorenzen, Wolfram; Brachmann, Alexander O; Grün, Peter Determination of the absolute configuration of peptide natural products by using stable isotope labeling and mass spectrometry Chemistry - A European Journal 2012 18 (8) 2342-2348. | ||
|---|---|---|---|
| DOI | 10.1002/chem.201103479 | PMID | 22266804 |
