| Common Name |
p-HPEA-EDA
| Description |
p-HPEA-EDA is found in olive. p-HPEA-EDA is the major form of the decarboxymethyl ligstroside-aglycone.p-HPEA-EDA belongs to the family of Tyrosols and Derivatives. These are compounds containing an hydroxyethyl group atached to the C4 carbon of a phenol group.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29305 (p-HPEA-EDA)
| Synonyms |
| Value |
Source |
Ligstroside-aglycone di-aldehydeHMDB
P-HPEA-elenolic acid di-aldehydeHMDB
| Chemical Formlia |
C17H20O5
| Average Molecliar Weight |
304.3377
| Monoisotopic Molecliar Weight |
304.13107375
| IUPAC Name |
2-(4-hydroxyphenyl)ethyl (4E)-4-formyl-3-(2-oxoethyl)hex-4-enoate
| Traditional Name |
2-(4-hydroxyphenyl)ethyl (4E)-4-formyl-3-(2-oxoethyl)hex-4-enoate
| CAS Registry Number |
Not Available
| SMILES |
CC=C(C=O)C(CC=O)CC(=O)OCCC1=CC=C(O)C=C1
| InChI Identifier |
InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2-
| InChI Key |
VPOVFCBNUOUZGG-VVHNFQOZSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as tyrosols and derivatives. These are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.
| Kingdom |
Organic compounds
| Super Class |
Benzenoids
| Class |
Benzene and substituted derivatives
| Sub Class |
Phenols and derivatives
| Direct Parent |
Tyrosols and derivatives
| Alternative Parents |
Fatty acid esters
Enals
Alpha-hydrogen aldehydes
Carboxylic acid esters
Monocarboxylic acids and derivatives
Hydrocarbon derivatives
| Substituents |
Tyrosol derivative
Fatty acid ester
Fatty acyl
Enal
Alpha-hydrogen aldehyde
Alpha,beta-unsaturated aldehyde
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| 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 Solubility0.016 mg/mLALOGPS
logP2.95ALOGPS
logP1.83ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity83.27 m3·mol-1ChemAxon
Polarizability31.69 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
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 |
Membrane
| 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 |
686
| Phenol Explorer Metabolite ID |
686
| FoodDB ID |
FDB000349
| KNApSAcK ID |
Not Available
| Chemspider ID |
17614378
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29305
| Metagene Link |
HMDB29305
| METLIN ID |
Not Available
| PubChem Compound |
16681728
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: [D-Ala2]leucine-enkephalin
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 2521513
