Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA009889
PROPERTIES
| NPAID | NPA009889 |
|---|---|
| CLUSTER ID | 2836 |
| NODE ID | 2187 |
| NAME | Polymyxin B5 |
| FORMULA | C56H98N16O13 |
| MOLECULAR WEIGHT (Da) | 1203.4990 |
| ACCURATE MASS (Da) | 1202.7499 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Bacillus |
| ORIGIN SPECIES | polymyxa |
| InChIKey | RGUCBEFVOXUBFX-UHFFFAOYSA-N |
| InChI | InChI=1S/C56H98N16O13/c1-6-7-8-9-10-14-17-44(75)63-36(18-24-57)51(80)72-46(34(5)74)56(85)68-39(21-27-60)48(77)67-41-23-29-62-55(84)45(33(4)73)71-52(81)40(22-28-61)65-47(76)37(19-25-58)66-53(82)42(30-32(2)3)69-54(83)43(31-35-15-12-11-13-16-35)70-49(78)38(20-26-59)64-50(41)79/h11-13,15-16,32-34,36-43,45-46,73-74H,6-10,14,17-31,57-61H2,1-5H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80) |
| SMILES | CCCCCCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Orwa, J.A.; Govaerts, C.; Busson, R.; Roets, E.; Schepdael, A. Van; Hoogmartens, J. Isolation and structural characterization of polymyxin B components Journal of Chromatography A 2001 912 (2) 369-373. | ||
|---|---|---|---|
| DOI | 10.1016/s0021-9673(01)00585-4 | PMID | - |
