Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA008610
PROPERTIES
| NPAID | NPA008610 |
|---|---|
| CLUSTER ID | 34 |
| NODE ID | 33 |
| NAME | Mycobactin J |
| FORMULA | C45H71N5O9 |
| MOLECULAR WEIGHT (Da) | 826.0890 |
| ACCURATE MASS (Da) | 825.5252 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Mycobacterium |
| ORIGIN SPECIES | avium paratuberculosis |
| InChIKey | WWLHPLBUIBTYIH-LIPSAQSSSA-N |
| InChI | InChI=1S/C45H71N5O9/c1-5-7-8-9-10-11-12-13-14-15-16-17-21-30-39(51)49(56)31-24-23-29-37(47-42(53)40-34(4)58-43(48-40)35-26-19-18-20-27-35)45(55)59-38(6-2)33(3)41(52)46-36-28-22-25-32-50(57)44(36)54/h18-21,26-27,30,33-34,36-38,40,56-57H,5-17,22-25,28-29,31-32H2,1-4H3,(H,46,52)(H,47,53)/b30-21-/t33-,34+,36-,37-,38+,40-/m0/s1 |
| SMILES | CCCCCCCCCCCCC/C=C\C(=O)N(CCCC[C@@H](C(=O)O[C@H](CC)[C@H](C)C(=O)N[C@H]1CCCCN(C1=O)O)NC(=O)[C@@H]2[C@H](OC(=N2)C3=CC=CC=C3)C)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Schwartz, Brett D.; De Voss, James J. Structure and absolute configuration of mycobactin J Tetrahedron Letters 2001 42 (21) 3653-3655. | ||
|---|---|---|---|
| DOI | 10.1016/s0040-4039(01)00531-7 | PMID | - |
SYNTHESES
| CITATION 1 | Ghosh C; Pal S; Patel A; Kapur M Total Synthesis of the Proposed Structure of Mycobactin J. Organic Letters 2018 20 (20) 6511-6515. DOI: 10.1021/acs.orglett.8b02832 PMID: 30280903 | ||
|---|---|---|---|
