CHEMICAL AND PHYSICAL PROPERTIES
| Color/Form | White amorphous solid |
|---|---|
| Melting Point | 50-60 °C |
| Stability/Shelf Life | Stable under recommended storage conditions. |
| Optical Rotation | Specific optical rotation = +162.5 deg at 25 °C |
COMPUTED DESCRIPTORS
| Molecular Weight | 486.6 g/mol |
|---|---|
| XLogP3 | 5.7 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 17 |
| Exact Mass | 486.26175355 g/mol |
| Monoisotopic Mass | 486.26175355 g/mol |
| Topological Polar Surface Area | 121 Ų |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Complexity | 898 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 7 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Bongkrekic acid is a tricarboxylic acid that is docosa-2,4,8,10,14,18,20-heptaenedioic acid substituted at positions 2 ,5 and 17 by methyl groups, at positions 6 by a methoxy group and at position 20 by a carboxymethyl group. It is produced by the bacterium Burkholderia gladioli and implicated in outbreaks of food-borne illness involving coconut and corn-based products in Indonesia and China. It has a role as an apoptosis inhibitor, an EC 2.5.1.18 (glutathione transferase) inhibitor, a toxin, an ATP/ADP translocase inhibitor and a bacterial metabolite. It is a tricarboxylic acid, an ether and an olefinic compound. It is a conjugate acid of a bongkrekate(3-).