|
Record Information |
|---|
| Version |
1.0 |
|---|
| Update Date |
1/22/2018 11:54:54 AM |
|---|
|
Metabolite ID | PAMDB110743 |
|---|
|
Identification |
|---|
| Name: |
3-oxoadipate |
|---|
| Description: | A dicarboxylic acid dianion resuting from deprotonation of both carboxy groups of 3-oxoadipic acid. |
|---|
|
Structure |
|
|---|
| Synonyms: | -
β-ketoadipate
-
3-ketoadipate
|
|---|
|
Chemical Formula: |
C6H6O5
|
|---|
| Average Molecular Weight: |
158.11 |
|---|
| Monoisotopic Molecular
Weight: |
160.0371733673 |
|---|
| InChI Key: |
RTGHRDFWYQHVFW-UHFFFAOYSA-L |
|---|
| InChI: |
InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2 |
|---|
| CAS
number: |
689-31-6 |
|---|
| IUPAC Name: | 3-oxohexanedioate |
|---|
|
Traditional IUPAC Name: |
3-oxoadipic acid |
|---|
| SMILES: | C(=O)([O-])CC(=O)CCC(=O)[O-] |
|---|
|
Chemical Taxonomy |
|---|
|
Taxonomy Description | This compound belongs to the class of chemical entities known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. |
|---|
|
Kingdom |
Chemical entities |
|---|
| Super Class | Organic compounds |
|---|
|
Class |
Organic acids and derivatives |
|---|
| Sub Class | Keto acids and derivatives |
|---|
|
Direct Parent |
Medium-chain keto acids and derivatives |
|---|
| Alternative Parents |
|
|---|
| Substituents |
- Medium-chain keto acid
- Gamma-keto acid
- Beta-keto acid
- 1,3-dicarbonyl compound
- Dicarboxylic acid or derivatives
- Beta-hydroxy ketone
- Ketone
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
|
|---|
| Molecular Framework |
Aliphatic acyclic compounds |
|---|
| External Descriptors |
|
|---|
|
Physical Properties |
|---|
| State: |
Solid |
|---|
| Charge: | -2 |
|---|
|
Melting point: |
124 - 126 °C |
|---|
| Experimental Properties: |
| Property | Value | Reference |
|---|
| Melting Point | 124 - 126 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties |
|
|---|
|
Biological Properties |
|---|
| Cellular Locations: |
Not Available |
|---|
| Reactions: | |
|---|
|
Pathways: |
|
|---|
|
Spectra |
|---|
| Spectra: |
|
|---|
|
References |
|---|
| References: |
- Svendsen JS, Sydnes LK, Whist JE: Identification of 3-oxodicarboxylic acids in human urine. J Chromatogr. 1988 Nov 18;432:13-9. [3220884 ]
|
|---|
| Synthesis Reference: |
Darrah, Josephine A.; Cain, Ronald B. Convenient biological method for preparing beta-ketoadipic acid. Laboratory Practice (1967), 16(8), 989-90. |
|---|
| Material Safety Data Sheet (MSDS) |
Download (PDF) |
|---|
|
Links |
|---|
| External Links: |
|
|---|
