| Common Name |
Myricatin
| Description |
Myricatin is found in fruits. Myricatin is isolated from Myrica rubra (Chinese bayberry) Myricatin belongs to the family of Flavanonols. These are compounds containing a flavan-3-one moiety, which structure is characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran bearing an hydroxyl group and a ketone at the carbon C2 and C3, respectively.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29513 (Myricatin)
| Synonyms |
Not Available
| Chemical Formlia |
C22H16O15S
| Average Molecliar Weight |
552.418
| Monoisotopic Molecliar Weight |
552.020990532
| IUPAC Name |
{5-[5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidaneslifonic acid
| Traditional Name |
{5-[5,7-dihydroxy-4-oxo-3-(3,4,5-trihydroxybenzoyloxy)-2,3-dihydro-1-benzopyran-2-yl]-2,3-dihydroxyphenyl}oxidaneslifonic acid
| CAS Registry Number |
87388-96-3
| SMILES |
OC1=CC(O)=C2C(=O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C(OS(O)(=O)=O)=C1
| InChI Identifier |
InChI=1S/C22H16O15S/c23-9-5-10(24)16-14(6-9)35-20(7-1-13(27)18(29)15(4-7)37-38(32,33)34)21(19(16)30)36-22(31)8-2-11(25)17(28)12(26)3-8/h1-6,20-21,23-29H,(H,32,33,34)
| InChI Key |
NIOPKCMFVWJHLB-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Flavonoids
| Direct Parent |
Catechin gallates
| Alternative Parents |
Epigallocatechins
3-hydroxyflavonoids
4-hydroxyflavonoids
5-hydroxyflavonoids
7-hydroxyflavonoids
Flavanonols
Galloyl esters
p-Hydroxybenzoic acid alkyl esters
m-Hydroxybenzoic acid esters
Phenylslifates
Chromones
Pyrogallols and derivatives
Phenoxy compounds
Aryl alkyl ketones
Benzoyl derivatives
Catechols
1-hydroxy-4-unsubstituted benzenoids
Alkyl aryl ethers
1-hydroxy-2-unsubstituted benzenoids
Slifuric acid monoesters
Vinylogous acids
Carboxylic acid esters
Polyols
Oxacyclic compounds
Monocarboxylic acids and derivatives
Organic oxides
Hydrocarbon derivatives
| Substituents |
Catechin gallate
Epigallocatechin
3'-hydroxyflavonoid
4'-hydroxyflavonoid
Flavanone
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanonol
Hydroxyflavonoid
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Chromone
Phenylslifate
Arylslifate
Benzopyran
Chromane
Benzoate ester
1-benzopyran
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoyl
Phenoxy compound
Aryl alkyl ketone
Catechol
Aryl ketone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Slifuric acid ester
Slifate-ester
Slifuric acid monoester
Vinylogous acid
Organic slifuric acid or derivatives
Ketone
Carboxylic acid ester
Ether
Monocarboxylic acid or derivatives
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point235 – 237 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.56 mg/mLALOGPS
logP1.98ALOGPS
logP3.27ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area257.81 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity122.35 m3·mol-1ChemAxon
Polarizability47.77 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
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 |
Cytoplasm
Extracellliar
| 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 |
FDB000648
| KNApSAcK ID |
C00008747
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29513
| Metagene Link |
HMDB29513
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: SBI-0640756
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 15308613
