Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA021146
PROPERTIES
| NPAID | NPA021146 |
|---|---|
| CLUSTER ID | 2158 |
| NODE ID | 1370 |
| NAME | Thiocillin III |
| FORMULA | C49H51N13O9S6 |
| MOLECULAR WEIGHT (Da) | 1158.4310 |
| ACCURATE MASS (Da) | 1157.2257 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Bacillus |
| ORIGIN SPECIES | badius AR-91 |
| InChIKey | XNGPWJFNCGGKBM-YJLHQFMLSA-N |
| InChI | InChI=1S/C49H51N13O9S6/c1-9-25(38(65)50-13-21(5)63)52-39(66)29-16-74-47(57-29)33-19-75-46(59-33)27-12-11-24-37(51-27)28-14-76-49(54-28)36(23(7)71-8)62-42(69)32-18-77-48(58-32)34(20(3)4)60-40(67)31-17-73-45(56-31)26(10-2)53-43(70)35(22(6)64)61-41(68)30-15-72-44(24)55-30/h9-12,14-23,34-36,63-64H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,67)(H,61,68)(H,62,69)/b25-9+,26-10+/t21-,22-,23+,34+,35-,36+/m1/s1 |
| SMILES | C/C=C/1\C2=NC(=CS2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)N/C(=C/C)/C(=O)NC[C@@H](C)O)C8=NC(=CS8)C(=O)N[C@@H](C(=O)N1)[C@@H](C)O)[C@H](C)OC)C(C)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Shoji J; Hinoo H; Wakisaka Y; Koizumi K; Mayama M Isolation of three new antibiotics, thiocillins I, II and III, related to micrococcin P. Studies on antibiotics from the genus Bacillus. VIII. Journal of Antibiotics 1976 29 (4) 366-374. | ||
|---|---|---|---|
| DOI | 10.7164/antibiotics.29.366 | PMID | 819410 |
