Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA024654
PROPERTIES
| NPAID | NPA024654 |
|---|---|
| CLUSTER ID | 4738 |
| NODE ID | 3439 |
| NAME | Saalfelduracin |
| FORMULA | C69H76N18O18S6 |
| MOLECULAR WEIGHT (Da) | 1637.8770 |
| ACCURATE MASS (Da) | 1636.3909 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Amycolatopsis |
| ORIGIN SPECIES | saalfeldensis NRRL B-24474 |
| InChIKey | AGEJUJRSMSUTBD-JVEFKGINSA-N |
| InChI | InChI=1S/C69H76N18O18S6/c1-13-36-61-80-42(21-107-61)58(99)86-50(68(12,104)33(11)90)64-82-44(23-110-64)60(106)85-46-32(10)105-66(103)39-18-35(30(8)88)34-14-15-37(48(91)47(34)76-39)70-24(2)51(92)71-25(3)52(93)72-26(4)53(94)73-28(6)55(96)87-69(67-83-43(22-111-67)57(98)84-45(31(9)89)59(100)78-36)17-16-38(77-49(69)40-19-109-63(46)79-40)62-81-41(20-108-62)56(97)74-27(5)54(95)75-29(7)65(101)102/h13-15,18-20,22-24,30-33,37-38,42,45-46,48-50,70,77,88-91,104H,3-7,16-17,21H2,1-2,8-12H3,(H,71,92)(H,72,93)(H,73,94)(H,74,97)(H,75,95)(H,78,100)(H,84,98)(H,85,106)(H,86,99)(H,87,96)(H,101,102)/b36-13+/t24-,30-,31+,32-,33+,37+,38+,42-,45-,46-,48-,49+,50+,68+,69+/m0/s1 |
| SMILES | C/C=C/1\C2=N[C@@H](CS2)C(=O)N[C@H](C3=NC(=CS3)C(=S)N[C@H]4[C@@H](OC(=O)C5=NC6=C(C=C[C@H]([C@@H]6O)N[C@H](C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(=O)N[C@@]7(CC[C@@H](N[C@@H]7C8=CSC4=N8)C9=NC(=CS9)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C2=NC(=CS2)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)C)C(=C5)[C@H](C)O)C)[C@@](C)([C@@H](C)O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Schwalen CJ; Hudson GA; Kille B; Mitchell DA Bioinformatic Expansion and Discovery of Thiopeptide Antibiotics. Journal of the American Chemical Society 2018 140 (30) 9494-9501. | ||
|---|---|---|---|
| DOI | 10.1021/jacs.8b03896 | PMID | 29983054 |
