| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2010-04-08 22:04:26 UTC |
|---|
| Update date | 2019-11-26 02:54:31 UTC |
|---|
| Primary ID | FDB000086 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | 3-Hydroxyphloretin 2'-O-glucoside |
|---|
| Description | 3-hydroxyphloretin 2'-o-glucoside is a member of the class of compounds known as flavonoid o-glycosides. Flavonoid o-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. 3-hydroxyphloretin 2'-o-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3-hydroxyphloretin 2'-o-glucoside can be found in apple, which makes 3-hydroxyphloretin 2'-o-glucoside a potential biomarker for the consumption of this food product. |
|---|
| CAS Number | Not Available |
|---|
| Structure | |
|---|
| Synonyms | |
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C21H24O11 |
|---|
| IUPAC name | 1-(2,4-dihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-3-(3,4-dihydroxyphenyl)propan-1-one |
|---|
| InChI Identifier | InChI=1S/C21H24O11/c22-8-16-18(28)19(29)20(30)21(32-16)31-15-7-10(23)6-14(27)17(15)12(25)4-2-9-1-3-11(24)13(26)5-9/h1,3,5-7,16,18-24,26-30H,2,4,8H2/t16-,18-,19+,20-,21-/m1/s1 |
|---|
| InChI Key | AONTYURQWYQJNQ-QNDFHXLGSA-N |
|---|
| Isomeric SMILES | [H][C@]1(CO)O[C@@]([H])(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC(O)=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O |
|---|
| Average Molecular Weight | 452.4087 |
|---|
| Monoisotopic Molecular Weight | 452.13186161 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Phenylpropanoids and polyketides |
|---|
| Class | Flavonoids |
|---|
| Sub Class | Flavonoid glycosides |
|---|
| Direct Parent | Flavonoid O-glycosides |
|---|
| Alternative Parents | |
|---|
| Substituents | - Flavonoid o-glycoside
- 2'-hydroxy-dihydrochalcone
- Phenolic glycoside
- Linear 1,3-diarylpropanoid
- Cinnamylphenol
- Alkyl-phenylketone
- Hexose monosaccharide
- Butyrophenone
- Glycosyl compound
- O-glycosyl compound
- Phenylketone
- Benzoyl
- Phenoxy compound
- Catechol
- Phenol ether
- Resorcinol
- Aryl ketone
- Aryl alkyl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Oxane
- Monosaccharide
- Vinylogous acid
- Secondary alcohol
- Ketone
- Polyol
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Organic oxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Alcohol
- Organooxygen compound
- Organic oxide
- Aromatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aromatic heteromonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
| Ontology | No ontology term |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
|---|
| Physical state | Not Available | |
|---|
| Physical Description | Not Available | |
|---|
| Mass Composition | Not Available | |
|---|
| Melting Point | Not Available | |
|---|
| 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 | Not Available | |
|---|
| Spectroscopic UV Data | Not Available | |
|---|
| Density | Not Available | |
|---|
| Refractive Index | Not Available | |
|---|
|
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | Not Available |
|---|
| MS/MS | | Type | Description | Splash Key | View |
|---|
| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f76-0290600000-0633478360abeb3fe91d | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fdo-0890000000-48e20571bd8ea432dd8a | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ukc-0930000000-8226ab63e2542143baa3 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udr-1361900000-27153c1106c056f065be | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-1591200000-1c3e35793ed80e8c6bd0 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00ku-3690000000-583b58294b1830656a37 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udl-0670900000-314b29509ca451fe4df9 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fxx-0940100000-fbd747fcd07dcccf266a | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-054x-5942000000-7b4c65d5e1fe8f050bfe | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0011900000-a67c611c6a7775b863d1 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0890100000-f11b00678dc9f1ab13a9 | 2021-10-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-0910000000-9ab9ad97886620e30197 | 2021-10-21 | View Spectrum |
|
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | Not Available |
|---|
| 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 | 113 |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | KPP23-K:KPP24-L |
|---|
| 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 | — Rothwell JA, Pérez-Jiménez J, Neveu V, Medina-Ramon A, M'Hiri N, Garcia Lobato P, Manach C, Knox K, Eisner R, Wishart D, Scalbert A. (2013) Phenol-Explorer 3.0: a major update of the Phenol-Explorer database to incorporate data on the effects of food processing on polyphenol content. Database, 10.1093/database/bat070.
|
|---|
