Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA018820
PROPERTIES
| NPAID | NPA018820 |
|---|---|
| CLUSTER ID | 3140 |
| NODE ID | 2393 |
| NAME | Agrobactin |
| FORMULA | C32H36N4O10 |
| MOLECULAR WEIGHT (Da) | 636.6580 |
| ACCURATE MASS (Da) | 636.2431 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Agrobacterium |
| ORIGIN SPECIES | tumefaciens |
| InChIKey | BWPMKVHHFNGYEN-CJAUYULYSA-N |
| InChI | InChI=1S/C32H36N4O10/c1-18-25(35-31(46-18)21-10-6-13-24(39)28(21)42)32(45)36(17-7-15-34-30(44)20-9-5-12-23(38)27(20)41)16-3-2-14-33-29(43)19-8-4-11-22(37)26(19)40/h4-6,8-13,18,25,37-42H,2-3,7,14-17H2,1H3,(H,33,43)(H,34,44)/t18-,25+/m1/s1 |
| SMILES | C[C@@H]1[C@H](N=C(O1)C2=C(C(=CC=C2)O)O)C(=O)N(CCCCNC(=O)C3=C(C(=CC=C3)O)O)CCCNC(=O)C4=C(C(=CC=C4)O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Eng-Wilmot, D. L.; Helm, Dick van der Molecular and Crystal Structure of the Linear Tricatechol Siderophore, Agrobactin Journal of the American Chemical Society 1980 102 (26) 7719-7725. | ||
|---|---|---|---|
| DOI | 10.1021/ja00546a014 | PMID | - |
