| Common Name |
b-D-fructosyl-a-D-(6-O-(E))-ferlioylglucoside
| Description |
b-D-fructosyl-a-D-(6-O-(E))-ferlioylglucoside is a polyphenol compound found in foods of plant origin (PMID: 20428313 ).b-D-fructosyl-a-D-(6-O-(E))-ferlioylglucoside belongs to the family of Mixed Pentose/Hexose Disaccharides. These are disaccharides containing both an hexose and a pentose.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29281 (b-D-fructosyl-a-D-(6-O-(E))-ferlioylglucoside)
| Synonyms |
| Value |
Source |
b-D-Fructofuranosyl-a-D-(6-O-(e))-ferlioylglucopyranosideHMDB
| Chemical Formlia |
C21H28O12
| Average Molecliar Weight |
472.4398
| Monoisotopic Molecliar Weight |
472.15807636
| IUPAC Name |
[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-phenylprop-2-enoate
| Traditional Name |
[(2R,3S,4S,5R,6R)-6-{[(2R,3R,4R,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-phenylprop-2-enoate
| CAS Registry Number |
Not Available
| SMILES |
OC[C@@H]1O[C@](CO)(O[C@H]2O[C@H](COC(=O)C=CC3=CC=CC=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
| InChI Identifier |
InChI=1S/C21H28O12/c22-8-12-16(26)19(29)21(10-23,32-12)33-20-18(28)17(27)15(25)13(31-20)9-30-14(24)7-6-11-4-2-1-3-5-11/h1-7,12-13,15-20,22-23,25-29H,8-10H2/b7-6+/t12-,13+,15+,16-,17-,18+,19+,20+,21+/m0/s1
| InChI Key |
ASHAUBLELZYXKD-GASGSQLSSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Cinnamic acids and derivatives
| Direct Parent |
Cinnamic acid esters
| Alternative Parents |
C-glycosyl compounds
Disaccharides
O-glycosyl compounds
Styrenes
Fatty acid esters
Ketals
Oxanes
Tetrahydrofurans
Enoate esters
Secondary alcohols
Oxacyclic compounds
Monocarboxylic acids and derivatives
Polyols
Organic oxides
Primary alcohols
Carbonyl compounds
Hydrocarbon derivatives
| Substituents |
Cinnamic acid ester
C-glycosyl compound
Disaccharide
Glycosyl compound
O-glycosyl compound
Styrene
Ketal
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Primary alcohol
Aromatic heteromonocyclic compound
| Molecliar Framework |
Aromatic heteromonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility8.66 mg/mLALOGPS
logP-1.2ALOGPS
logP-1.5ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)11.84ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area195.6 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity108.34 m3·mol-1ChemAxon
Polarizability45.47 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
529
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000280
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29281
| Metagene Link |
HMDB29281
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Methoxy-PMS
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- Kujala TS, Loponen JM, Klika KD, Pihlaja K: Phenolics and betacyanins in red beetroot (Beta vulgaris) root: distribution and effect of cold storage on the content of total phenolics and three individual compounds. J Agric Food Chem. 2000 Nov;48(11):5338-42. [PubMed:11087483 ]
- Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]
|
PMID: 21966518
