| Common Name |
4-Methoxyphenylethanol slifate
| Description |
4-methoxyphenylethanol slifate is an olive oil metabolite found in blood or urine.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29229 (4-Methoxyphenylethanol slifate)
| Synonyms |
Not Available
| Chemical Formlia |
C9H12O6S
| Average Molecliar Weight |
248.253
| Monoisotopic Molecliar Weight |
248.035458806
| IUPAC Name |
2-(4-methoxyphenyl)ethan-1-ol slifate
| Traditional Name |
2-(4-methoxyphenyl)ethanol slifate
| CAS Registry Number |
Not Available
| SMILES |
[O-]S([O-])(=O)=O.COC1=CC=C(CCO)C=C1
| InChI Identifier |
InChI=1S/C9H12O2.H2O4S/c1-11-9-4-2-8(3-5-9)6-7-10;1-5(2,3)4/h2-5,10H,6-7H2,1H3;(H2,1,2,3,4)/p-2
| InChI Key |
SRZCRBFHVMZXGO-UHFFFAOYSA-L
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as tyrosols and derivatives. These are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Benzenoids
| Sub Class |
Phenols
| Direct Parent |
Tyrosols and derivatives
| Alternative Parents |
Phenoxy compounds
Methoxybenzenes
Anisoles
Alkyl aryl ethers
Organic slifate salts
Organic slifuric acids and derivatives
Primary alcohols
Organic oxides
Hydrocarbon derivatives
Organic anions
| Substituents |
Tyrosol derivative
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Organic slifate salt
Organic slifuric acid or derivatives
Ether
Organic oxygen compound
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxide
Organic salt
Organic anion
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Not Available
| Biofunction |
Not Available
| Application |
Not Available
| Cellliar locations |
Not Available
| Physical Properties |
| State |
Solid
| 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 |
logP1.34ChemAxon
pKa (Strongest Acidic)15.91ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.09 m3·mol-1ChemAxon
Polarizability16.94 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not Available
| Biological Properties |
| Cellliar Locations |
Not Available
| 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 |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
Not Available
| 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 |
HMDB29229
| Metagene Link |
HMDB29229
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: HTHQ
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 20051519
