| Common Name |
hesperetin 3-O-slifate
| Description |
Hesperetin 3-O-slifate is an orange/orange juice metabolite in urine.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29202 (hesperetin 3'-O-slifate)
| Synonyms |
Not Available
| Chemical Formlia |
C16H14O9S
| Average Molecliar Weight |
382.342
| Monoisotopic Molecliar Weight |
382.035852736
| IUPAC Name |
[5-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2-methoxyphenyl]oxidaneslifonic acid
| Traditional Name |
[5-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-2-methoxyphenyl]oxidaneslifonic acid
| CAS Registry Number |
Not Available
| SMILES |
COC1=CC=C(C=C1OS(O)(=O)=O)C1CC(=O)C2=C(O1)C=C(O)C=C2O
| InChI Identifier |
InChI=1S/C16H14O9S/c1-23-12-3-2-8(4-14(12)25-26(20,21)22)13-7-11(19)16-10(18)5-9(17)6-15(16)24-13/h2-6,13,17-18H,7H2,1H3,(H,20,21,22)
| InChI Key |
AXWNOFHBYPBYNO-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as 4-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4 atom of the flavonoid backbone.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Flavonoids
| Direct Parent |
4-O-methylated flavonoids
| Alternative Parents |
5-hydroxyflavonoids
7-hydroxyflavonoids
Flavanones
Phenylslifates
Chromones
Phenoxy compounds
Anisoles
Aryl alkyl ketones
Methoxybenzenes
1-hydroxy-2-unsubstituted benzenoids
1-hydroxy-4-unsubstituted benzenoids
Alkyl aryl ethers
Slifuric acid monoesters
Vinylogous acids
Oxacyclic compounds
Organic oxides
Hydrocarbon derivatives
| Substituents |
4p-methoxyflavonoid-skeleton
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Chromone
Phenylslifate
Chromane
Benzopyran
Arylslifate
1-benzopyran
Aryl ketone
Methoxybenzene
Aryl alkyl ketone
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Slifuric acid ester
Slifate-ester
Monocyclic benzene moiety
Slifuric acid monoester
Vinylogous acid
Organic slifuric acid or derivatives
Ketone
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
| Biofunction |
Nutrient
| Application |
Not Available
| Cellliar locations |
Membrane (predicted from logP)
| 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 Solubility0.63 mg/mLALOGPS
logP0.41ALOGPS
logP2.2ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area139.59 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity87.74 m3·mol-1ChemAxon
Polarizability35.35 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane (predicted from logP)
| 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 793
20100371
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 |
793
| FoodDB ID |
FDB029911
| 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 |
HMDB29202
| Metagene Link |
HMDB29202
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: RR6
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
Not Available |
PMID: 25379005
