| Common Name |
5-(3,4-Dihydroxyphenyl)-gamma-valerolactone slifate
| Description |
5-(3,4-dihydroxyphenyl)-gamma-valerolactone slifate is a cocoa metabolite from gut microflora. It is found in urine.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29191 (5'-(3',4'-Dihydroxyphenyl)-gamma-valerolactone slifate)
| Synonyms |
Not Available
| Chemical Formlia |
C11H12O7S
| Average Molecliar Weight |
288.274
| Monoisotopic Molecliar Weight |
288.030373428
| IUPAC Name |
{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidaneslifonic acid
| Traditional Name |
{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl}oxidaneslifonic acid
| CAS Registry Number |
Not Available
| SMILES |
OC1=CC=C(CC2CCC(=O)O2)C=C1OS(O)(=O)=O
| InChI Identifier |
InChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16)
| InChI Key |
YAXFVDUJDAQPTJ-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as phenylslifates. These are compounds containing a slifuric acid group conjugated to a phenyl group.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organic acids and derivatives
| Sub Class |
Organic slifuric acids and derivatives
| Direct Parent |
Phenylslifates
| Alternative Parents |
Phenoxy compounds
1-hydroxy-2-unsubstituted benzenoids
Slifuric acid monoesters
Gamma butyrolactones
Tetrahydrofurans
Carboxylic acid esters
Oxacyclic compounds
Monocarboxylic acids and derivatives
Organic oxides
Hydrocarbon derivatives
Carbonyl compounds
| Substituents |
Phenylslifate
Phenoxy compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Gamma butyrolactone
Slifuric acid monoester
Slifate-ester
Slifuric acid ester
Benzenoid
Tetrahydrofuran
Lactone
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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 Solubility0.9 mg/mLALOGPS
logP-0.5ALOGPS
logP1.79ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.13 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity63.3 m3·mol-1ChemAxon
Polarizability25.8 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 |
HMDB29191
| Metagene Link |
HMDB29191
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: TN1
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 25775449
