Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA021129
PROPERTIES
| NPAID | NPA021129 |
|---|---|
| CLUSTER ID | 2836 |
| NODE ID | 2187 |
| NAME | Polymyxin T1 |
| FORMULA | C58H102N16O12 |
| MOLECULAR WEIGHT (Da) | 1215.5540 |
| ACCURATE MASS (Da) | 1214.7863 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Bacillus |
| ORIGIN SPECIES | polymyxa E-12 |
| InChIKey | IQLZHIIINCHIKY-KPIJIBMFSA-N |
| InChI | InChI=1S/C58H102N16O12/c1-8-35(6)14-12-13-17-47(76)65-38(18-24-59)55(83)74-48(36(7)75)58(86)70-42(22-28-63)51(79)69-43-23-29-64-49(77)44(30-33(2)3)71-52(80)40(20-26-61)66-50(78)39(19-25-60)68-56(84)45(31-34(4)5)72-57(85)46(32-37-15-10-9-11-16-37)73-53(81)41(21-27-62)67-54(43)82/h9-11,15-16,33-36,38-46,48,75H,8,12-14,17-32,59-63H2,1-7H3,(H,64,77)(H,65,76)(H,66,78)(H,67,82)(H,68,84)(H,69,79)(H,70,86)(H,71,80)(H,72,85)(H,73,81)(H,74,83)/t35-,36-,38+,39+,40-,41+,42+,43-,44+,45-,46-,48+/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](CCN)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)CC(C)C)CCN)CCN)CC(C)C |
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 |
