| Common Name |
5-(3,4-dihydroxyphenyl)-gamma-valerolactone-3-O-glucuronide
| Description |
5-(3,4-dihydroxyphenyl)-gamma-valerolactone glucuronide is a cocoa metabolite from gut microflora. It is found in urine.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29190 (5-(3',4'-dihydroxyphenyl)-gamma-valerolactone-3'-O-glucuronide)
| Synonyms |
Not Available
| Chemical Formlia |
C18H22O10
| Average Molecliar Weight |
398.3613
| Monoisotopic Molecliar Weight |
398.121296924
| IUPAC Name |
2,3,4,5-tetrahydroxy-6-{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}cyclohexane-1-carboxylic acid
| Traditional Name |
2,3,4,5-tetrahydroxy-6-{2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy}cyclohexane-1-carboxylic acid
| CAS Registry Number |
Not Available
| SMILES |
OC1C(O)C(O)C(C(OC2=CC(CC3CCC(=O)O3)=CC=C2O)C1O)C(O)=O
| InChI Identifier |
InChI=1S/C18H22O10/c19-9-3-1-7(5-8-2-4-11(20)27-8)6-10(9)28-17-12(18(25)26)13(21)14(22)15(23)16(17)24/h1,3,6,8,12-17,19,21-24H,2,4-5H2,(H,25,26)
| InChI Key |
RALBOGKBFZBDKY-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Benzenoids
| Sub Class |
Phenol ethers
| Direct Parent |
Phenol ethers
| Alternative Parents |
Phenoxy compounds
1-hydroxy-2-unsubstituted benzenoids
Alkyl aryl ethers
Beta hydroxy acids and derivatives
Cyclohexanols
Cyclitols and derivatives
Gamma butyrolactones
Dicarboxylic acids and derivatives
Tetrahydrofurans
Carboxylic acid esters
Carboxylic acids
Polyols
Oxacyclic compounds
Carbonyl compounds
Organic oxides
Hydrocarbon derivatives
| Substituents |
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Beta-hydroxy acid
Cyclohexanol
Phenol
Cyclitol or derivatives
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Gamma butyrolactone
Hydroxy acid
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Lactone
Polyol
Ether
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteromonocyclic compound
| Molecliar Framework |
Aromatic heteromonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Detected but not Quantified
| Origin |
Not Available
| Biofunction |
Waste products
| 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 Solubility12.4 mg/mLALOGPS
logP-0.49ALOGPS
logP-1.2ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)3.58ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area173.98 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity90.18 m3·mol-1ChemAxon
Polarizability37.38 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not Available
| Biological Properties |
| Cellliar Locations |
Not Available
| Biofluid Locations |
Blood
Urine
| Tissue Location |
Kidney
Liver
| Pathways |
Not Available
| Normal Concentrations |
BloodExpected but not Quantified Not AvailableNot AvailableNormal
details
UrineDetected but not Quantified Adlit (>18 years old)Male
Normal
22827565
details
UrineDetected but not Quantified Adlit (>18 years old)Male
Normal
22827565
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 |
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 |
HMDB29190
| Metagene Link |
HMDB29190
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: KX2-391 (Mesylate)
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 25914922
