| Common Name |
5-(3,5)-Dihydroxyphenyl-gamma-valerolactone
| Description |
5-(3,5)-Dihydroxyphenyl-gamma-valerolactone is a metabolite of grape juice or grapeseed. It is found in urine.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29187 (5-(3',5')-Dihydroxyphenyl-gamma-valerolactone)
| Synonyms |
Not Available
| Chemical Formlia |
C11H14O4
| Average Molecliar Weight |
210.2265
| Monoisotopic Molecliar Weight |
210.089208936
| IUPAC Name |
5-[(5-hydroxyoxolan-2-yl)methyl]benzene-1,3-diol
| Traditional Name |
5-[(5-hydroxyoxolan-2-yl)methyl]benzene-1,3-diol
| CAS Registry Number |
Not Available
| SMILES |
OC1CCC(CC2=CC(O)=CC(O)=C2)O1
| InChI Identifier |
InChI=1S/C11H14O4/c12-8-3-7(4-9(13)6-8)5-10-1-2-11(14)15-10/h3-4,6,10-14H,1-2,5H2
| InChI Key |
NYNURYJSLOFNTQ-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Benzenoids
| Sub Class |
Phenols
| Direct Parent |
Resorcinols
| Alternative Parents |
1-hydroxy-4-unsubstituted benzenoids
1-hydroxy-2-unsubstituted benzenoids
Benzene and substituted derivatives
Tetrahydrofurans
Hemiacetals
Oxacyclic compounds
Hydrocarbon derivatives
| Substituents |
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Hemiacetal
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound
| Molecliar Framework |
Aromatic heteromonocyclic 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 |
Water Solubility3.89 mg/mLALOGPS
logP0.55ALOGPS
logP1.4ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)9.3ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.92 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity54.69 m3·mol-1ChemAxon
Polarizability21.58 Å3ChemAxon
Number of Rings2ChemAxon
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 |
HMDB29187
| Metagene Link |
HMDB29187
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Emetine (dihydrochloride hydrate)
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 25904784
