Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA003756
PROPERTIES
| NPAID | NPA003756 |
|---|---|
| CLUSTER ID | 2040 |
| NODE ID | 1633 |
| NAME | 3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid |
| FORMULA | C14H14N2O8 |
| MOLECULAR WEIGHT (Da) | 338.2720 |
| ACCURATE MASS (Da) | 338.0750 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Klebsiella |
| ORIGIN SPECIES | pneumoniae |
| InChIKey | UMYDVEVERVKIFT-UHFFFAOYSA-N |
| InChI | InChI=1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24) |
| SMILES | C1C(C2=C(C(=O)C(=O)C(=C2)CC(C(=O)O)N)NC1C(=O)O)C(=O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Magnusson, Olafur T.; Toyama, Hirohide; Saeki, Megumi; Schwarzenbacher, Robert; Klinman, Judith P. The Structure of a Biosynthetic Intermediate of Pyrroloquinoline Quinone (PQQ) and Elucidation of the Final Step of PQQ Biosynthesis Journal of the American Chemical Society 2004 126 (17) 5342-5343. | ||
|---|---|---|---|
| DOI | 10.1021/ja0493852 | PMID | 15113189 |
