| Common Name |
Xenognosin A
| Description |
Xenognosin A is found in common pea. Xenognosin A is isolated from gum tragacanth. Xenognosin A is a stress metabolite of pea (Pisum sativum) Xenognosin a belongs to the family of Methoxyphenols and Derivatives. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29539 (Xenognosin A)
| Synonyms |
| Value |
Source |
1-(4-Hydroxyphenyl)-3-(4-hydroxy-2-methoxyphenyl)propeneHMDB
4-[3-(4-Hydroxyphenyl)-2-propenyl]-3-methoxyphenol, 9ciHMDB
| Chemical Formlia |
C16H16O3
| Average Molecliar Weight |
256.2964
| Monoisotopic Molecliar Weight |
256.109944378
| IUPAC Name |
4-[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]-3-methoxyphenol
| Traditional Name |
xenognosin A
| CAS Registry Number |
76907-79-4
| SMILES |
COC1=C(CC=CC2=CC=C(O)C=C2)C=CC(O)=C1
| InChI Identifier |
InChI=1S/C16H16O3/c1-19-16-11-15(18)10-7-13(16)4-2-3-12-5-8-14(17)9-6-12/h2-3,5-11,17-18H,4H2,1H3/b3-2+
| InChI Key |
LOHIEGDVOARVPJ-NSCUHMNNSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as cinnamylphenols. These are organic compounds containing the 1,3-diphenylpropene moiety with one benzene ring bearing one or more hydroxyl groups.
| Kingdom |
Organic compounds
| Super Class |
Phenylpropanoids and polyketides
| Class |
Linear 1,3-diarylpropanoids
| Sub Class |
Cinnamylphenols
| Direct Parent |
Cinnamylphenols
| Alternative Parents |
Methoxyphenols
Phenylpropenes
Styrenes
Methoxybenzenes
Anisoles
Alkyl aryl ethers
Hydrocarbon derivatives
| Substituents |
Cinnamylphenol
Methoxyphenol
Phenylpropene
Methoxybenzene
Styrene
Phenol ether
Anisole
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ether
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| 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 Solubility0.017 mg/mLALOGPS
logP3.6ALOGPS
logP3.91ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)9.19ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity76.54 m3·mol-1ChemAxon
Polarizability28.17 Å3ChemAxon
Number of Rings2ChemAxon
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
| 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 |
FDB000682
| KNApSAcK ID |
C00002390
| Chemspider ID |
4444682
| KEGG Compound ID |
C08731
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29539
| Metagene Link |
HMDB29539
| METLIN ID |
Not Available
| PubChem Compound |
5281296
| PDB ID |
Not Available
| ChEBI ID |
714392
Product: Pentagastrin
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: 27148687
