Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:10:42 UTC |
---|
Update date | 2019-11-26 03:08:24 UTC |
---|
Primary ID | FDB013433 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | 4-(4-Hydroxyphenyl)-2-butanone glucoside |
---|
Description | 4-(4-Hydroxyphenyl)-2-butanone glucoside 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. 4-(4-Hydroxyphenyl)-2-butanone glucoside has been detected, but not quantified in, fruits and green vegetables. This could make 4-(4-hydroxyphenyl)-2-butanone glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-(4-Hydroxyphenyl)-2-butanone glucoside. |
---|
CAS Number | 38963-94-9 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
4-(4-Hydroxyphenyl)-2-butanone glucoside | manual | 4-(4-Hydroxyphenyl)-2-butanone O-b-D-glucopyranoside | manual | 4-(4-Hydroxyphenyl)-2-butanone O-b-D-glucoside | manual |
|
---|
Predicted Properties | |
---|
Chemical Formula | C16H22O7 |
---|
IUPAC name | 4-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)butan-2-one |
---|
InChI Identifier | InChI=1S/C16H22O7/c1-9(18)2-3-10-4-6-11(7-5-10)22-16-15(21)14(20)13(19)12(8-17)23-16/h4-7,12-17,19-21H,2-3,8H2,1H3 |
---|
InChI Key | IDONYWHRKBUDOR-UHFFFAOYSA-N |
---|
Isomeric SMILES | CC(=O)CCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 |
---|
Average Molecular Weight | 326.3417 |
---|
Monoisotopic Molecular Weight | 326.136553058 |
---|
Classification |
---|
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
- Hexose monosaccharide
- O-glycosyl compound
- Phenoxy compound
- Phenol ether
- Benzenoid
- Oxane
- Monosaccharide
- Monocyclic benzene moiety
- Secondary alcohol
- Ketone
- Organoheterocyclic compound
- Polyol
- Acetal
- Oxacycle
- Primary alcohol
- Alcohol
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Route of exposure: Source: Biological location: |
---|
Role | Biological role: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Not Available | |
---|
Physical Description | Not Available | |
---|
Mass Composition | C 58.89%; H 6.79%; O 34.32% | DFC |
---|
Melting Point | Mp 110-112° | DFC |
---|
Boiling Point | Not Available | |
---|
Experimental Water Solubility | Not Available | |
---|
Experimental logP | Not Available | |
---|
Experimental pKa | Not Available | |
---|
Isoelectric point | Not Available | |
---|
Charge | Not Available | |
---|
Optical Rotation | [a]22D -52.1 (c, 0.34 in EtOH) | DFC |
---|
Spectroscopic UV Data | Not Available | |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | 4-(4-Hydroxyphenyl)-2-butanone glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-9372000000-e491ec382c335f5405f6 | Spectrum | Predicted GC-MS | 4-(4-Hydroxyphenyl)-2-butanone glucoside, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0udj-3211093000-a7930b3bd55f68695d45 | Spectrum | Predicted GC-MS | 4-(4-Hydroxyphenyl)-2-butanone glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 4-(4-Hydroxyphenyl)-2-butanone glucoside, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0691-0916000000-29c15bb5a945d8f1d8bf | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014j-0900000000-6a6d0fa24d575c30e5ec | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kb-2900000000-b7a23073b11ba15e5e9a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01t9-1819000000-6d2b5fc2f0dcca654fc0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-2901000000-52cd459da12739418aa5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-08fr-6900000000-f8a39f414a48a53766b4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0109000000-0f5f76b0211fc259fa3a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-06vi-6916000000-b425890005979607e5ff | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-066u-8900000000-ece314a1a6cca8c7f2f1 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05ot-0904000000-b4304d60dcd6c3ae049d | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0912000000-5e42f88cb3a00858b352 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4j-1900000000-bca9723470f9df4635c9 | 2021-09-24 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 15845747 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | Not Available |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB34863 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | GZX39-H:HZY61-Y |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
Food | Content Range | Average | Reference |
---|
Food | | | Reference |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|