Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA021130
PROPERTIES
| NPAID | NPA021130 |
|---|---|
| CLUSTER ID | 2836 |
| NODE ID | 2187 |
| NAME | Polymyxin S1 |
| FORMULA | C53H91N15O15 |
| MOLECULAR WEIGHT (Da) | 1178.4010 |
| ACCURATE MASS (Da) | 1177.6819 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Bacillus |
| ORIGIN SPECIES | polymyxa Rs-6 |
| InChIKey | QKTORMYLLAWGLE-BOZMKJNLSA-N |
| InChI | InChI=1S/C53H91N15O15/c1-6-28(2)12-10-11-15-40(73)59-33(16-21-54)47(77)67-43(31(5)72)53(83)65-39(27-69)50(80)62-37-20-25-58-51(81)41(29(3)70)66-48(78)36(19-24-57)61-44(74)35(18-23-56)63-52(82)42(30(4)71)68-49(79)38(26-32-13-8-7-9-14-32)64-45(75)34(17-22-55)60-46(37)76/h7-9,13-14,28-31,33-39,41-43,69-72H,6,10-12,15-27,54-57H2,1-5H3,(H,58,81)(H,59,73)(H,60,76)(H,61,74)(H,62,80)(H,63,82)(H,64,75)(H,65,83)(H,66,78)(H,67,77)(H,68,79)/t28-,29-,30+,31+,33+,34+,35+,36+,37-,38-,39+,41+,42-,43-/m0/s1 |
| SMILES | CC[C@H](C)CCCCC(=O)N[C@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CO)C(=O)N[C@H]1CCNC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CCN)CC2=CC=CC=C2)[C@@H](C)O)CCN)CCN)[C@H](C)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Shoji J; Kato T; Hinoo H THE STRUCTURES OF TWO NEW POLYMYXIN GROUP ANTIBIOTICS Journal of Antibiotics 1977 30 (5) 427-429. | ||
|---|---|---|---|
| DOI | 10.7164/antibiotics.30.427 | PMID | 195923 |
