| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2020-03-10 17:02:54 UTC |
|---|
| Update Date | 2020-05-11 20:27:47 UTC |
|---|
| BMDB ID | BMDB0096204 |
|---|
| Secondary Accession Numbers | |
|---|
| Metabolite Identification |
|---|
| Common Name | Pyrogallol-2-O-glucuronide |
|---|
| Description | Pyrogallol-2-O-glucuronide belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Pyrogallol-2-O-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). |
|---|
| Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| (2S,3S,4S,5R,6S)-6-(2,6-Dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylate | Generator |
|
|---|
| Chemical Formula | C12H14O9 |
|---|
| Average Molecular Weight | 302.2342 |
|---|
| Monoisotopic Molecular Weight | 302.063782046 |
|---|
| IUPAC Name | (2S,3S,4S,5R,6S)-6-(2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid |
|---|
| Traditional Name | (2S,3S,4S,5R,6S)-6-(2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC=C2O)O[C@@H]([C@H]1O)C(O)=O |
|---|
| InChI Identifier | InChI=1S/C12H14O9/c13-4-2-1-3-5(14)9(4)20-12-8(17)6(15)7(16)10(21-12)11(18)19/h1-3,6-8,10,12-17H,(H,18,19)/t6-,7-,8+,10-,12+/m0/s1 |
|---|
| InChI Key | SOHXEAWMMVSJFL-COGRHJPHSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic oxygen compounds |
|---|
| Class | Organooxygen compounds |
|---|
| Sub Class | Carbohydrates and carbohydrate conjugates |
|---|
| Direct Parent | Phenolic glycosides |
|---|
| Alternative Parents | |
|---|
| Substituents | - Phenolic glycoside
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Hexose monosaccharide
- O-glycosyl compound
- Phenoxy compound
- Resorcinol
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Beta-hydroxy acid
- Phenol
- Monocyclic benzene moiety
- Hydroxy acid
- Monosaccharide
- Benzenoid
- Oxane
- Pyran
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Oxacycle
- Carboxylic acid
- Carboxylic acid derivative
- Organoheterocyclic compound
- Acetal
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Aromatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aromatic heteromonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
| Status | Expected but not Quantified |
|---|
| Origin | |
|---|
| Biofunction | Not Available |
|---|
| Application | Not Available |
|---|
| Cellular locations | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | |
|---|
