| Common Name |
3,4-DHPEA-EA
| Description |
3,4-DHPEA-EA is found in olive. 3,4-DHPEA-EA is the major form of the oleuropein-aglycone.3,4-DHPEA-EA 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 HMDB29304 (3,4-DHPEA-EA)
| Synonyms |
| Value |
Source |
3,4-DHPEA-elenolic acid mono-aldehydeHMDB
Oleuropein-aglycone mono-aldehydeHMDB
| Chemical Formlia |
C19H22O8
| Average Molecliar Weight |
378.3732
| Monoisotopic Molecliar Weight |
378.13146768
| IUPAC Name |
methyl (2R,3Z,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-hydroxy-3,4-dihydro-2H-pyran-5-carboxylate
| Traditional Name |
methyl (4S,5Z,6R)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-5-ethylidene-6-hydroxy-4,6-dihydropyran-3-carboxylate
| CAS Registry Number |
Not Available
| SMILES |
COC(=O)C1=CO[C@@H](O)C(=C/C)[C@@H]1CC(=O)OCCC1=CC=C(O)C(O)=C1
| InChI Identifier |
InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3-/t13-,19+/m0/s1
| InChI Key |
BIWKXNFEOZXNLX-SQOYHTLWSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.
| Kingdom |
Organic compounds
| Super Class |
Lipids and lipid-like moleclies
| Class |
Prenol lipids
| Sub Class |
Monoterpenoids
| Direct Parent |
Iridoids and derivatives
| Alternative Parents |
Tyrosols and derivatives
Monocyclic monoterpenoids
Aromatic monoterpenoids
Catechols
Dicarboxylic acids and derivatives
Vinylogous esters
Methyl esters
Enoate esters
Hemiacetals
Oxacyclic compounds
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Secoiridoid-skeleton
Tyrosol derivative
Monocyclic monoterpenoid
Aromatic monoterpenoid
1,2-diphenol
Phenol
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound
| Molecliar Framework |
Aromatic heteromonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Detected 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 Solubility0.042 mg/mLALOGPS
logP2.16ALOGPS
logP1.88ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area122.52 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity95.8 m3·mol-1ChemAxon
Polarizability37.84 Å3ChemAxon
Number of Rings2ChemAxon
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 |
Cytoplasm
Extracellliar
| Biofluid Locations |
Urine
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
UrineDetected but not Quantified Adlit (>18 years old)Both
Normal
24023812
details
|
| 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 |
688
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000346
| KNApSAcK ID |
Not Available
| Chemspider ID |
25936979
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29304
| Metagene Link |
HMDB29304
| METLIN ID |
Not Available
| PubChem Compound |
56842347
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: TCS 401
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 9213211
