| Common Name |
5-(3-Methoxy-4-hydroxyphenyl)-gamma-valerolactone
| Description |
5-(3-methoxy-4-hydroxyphenyl)-gamma-valerolactone is a cocoa metabolite from gut microflora. It is found in urine.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29226 (5'-(3'-Methoxy-4'-hydroxyphenyl)-gamma-valerolactone)
| Synonyms |
| Value |
Source |
3-Methoxy-4-hydroxyphenylvalerolactoneHMDB
| Chemical Formlia |
C12H14O4
| Average Molecliar Weight |
222.2372
| Monoisotopic Molecliar Weight |
222.089208936
| IUPAC Name |
5-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
| Traditional Name |
5-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
| CAS Registry Number |
Not Available
| SMILES |
COC1=C(O)C=CC(CC2CCC(=O)O2)=C1
| InChI Identifier |
InChI=1S/C12H14O4/c1-15-11-7-8(2-4-10(11)13)6-9-3-5-12(14)16-9/h2,4,7,9,13H,3,5-6H2,1H3
| InChI Key |
GCIFEQYZDROELP-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
| Kingdom |
Organic compounds
| Super Class |
Benzenoids
| Class |
Benzene and substituted derivatives
| Sub Class |
Phenols and derivatives
| Direct Parent |
Methoxyphenols
| Alternative Parents |
Methoxybenzenes
Anisoles
Alkyl aryl ethers
Gamma butyrolactones
Oxolanes
Carboxylic acid esters
Oxacyclic compounds
Monocarboxylic acids and derivatives
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Methoxyphenol
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Gamma butyrolactone
Oxolane
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound
| Molecliar Framework |
Aromatic heteromonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
| Biofunction |
Nutrient
| 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 Solubility0.76 mg/mLALOGPS
logP1.75ALOGPS
logP1.76ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)9.94ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity57.79 m3·mol-1ChemAxon
Polarizability22.77 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 |
Urine
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
UrineExpected but not Quantified Not AvailableNot AvailableConsuming polyphenols described by Phenol-Explorer entry 979
19754154
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 |
Not Available
| Phenol Explorer Metabolite ID |
979
| FoodDB ID |
FDB029858
| KNApSAcK ID |
Not Available
| Chemspider ID |
2293832
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29226
| Metagene Link |
HMDB29226
| METLIN ID |
Not Available
| PubChem Compound |
3028410
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Buserelin (Acetate)
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 8773443
