| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2020-03-10 17:02:36 UTC |
|---|
| Update Date | 2020-05-11 20:27:39 UTC |
|---|
| BMDB ID | BMDB0096186 |
|---|
| Secondary Accession Numbers | |
|---|
| Metabolite Identification |
|---|
| Common Name | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide |
|---|
| Description | 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). |
|---|
| Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 5-(3',4'-Dihydroxyphenyl)-g-valerolactone-3'-O-methyl-4'-O-glucuronide | Generator | | 5-(3',4'-Dihydroxyphenyl)-γ-valerolactone-3'-O-methyl-4'-O-glucuronide | Generator | | (2R,3R,4R,6S)-3,4,6-Trihydroxy-5-{2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylate | Generator |
|
|---|
| Chemical Formula | C18H22O10 |
|---|
| Average Molecular Weight | 398.3613 |
|---|
| Monoisotopic Molecular Weight | 398.121296924 |
|---|
| IUPAC Name | (2R,3R,4R,6S)-3,4,6-trihydroxy-5-{2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid |
|---|
| Traditional Name | (2R,3R,4R,6S)-3,4,6-trihydroxy-5-{2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | COC1=C(OC2[C@@H](O)O[C@H]([C@H](O)[C@H]2O)C(O)=O)C=CC(CC2CCC(=O)O2)=C1 |
|---|
| InChI Identifier | InChI=1S/C18H22O10/c1-25-11-7-8(6-9-3-5-12(19)26-9)2-4-10(11)27-16-14(21)13(20)15(17(22)23)28-18(16)24/h2,4,7,9,13-16,18,20-21,24H,3,5-6H2,1H3,(H,22,23)/t9?,13-,14-,15-,16?,18+/m1/s1 |
|---|
| InChI Key | CISWUCBSWWHCJB-WWHSGRCBSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic oxygen compounds |
|---|
| Class | Organooxygen compounds |
|---|
| Sub Class | Carbohydrates and carbohydrate conjugates |
|---|
| Direct Parent | Glucuronic acid derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Glucuronic acid or derivatives
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Beta-hydroxy acid
- Monocyclic benzene moiety
- Benzenoid
- Dicarboxylic acid or derivatives
- Gamma butyrolactone
- Pyran
- Oxane
- Monosaccharide
- Hydroxy acid
- Tetrahydrofuran
- Hemiacetal
- Secondary alcohol
- 1,2-diol
- Carboxylic acid ester
- Lactone
- Polyol
- Ether
- Carboxylic acid
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Alcohol
- 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 | |
|---|
