| Common Name |
(4-Hydroxybenzoyl)choline
| Description |
(4-Hydroxybenzoyl)choline is found in herbs and spices. (4-Hydroxybenzoyl)choline is an alkaloid from white mustard (Sinapis alba) (4-Hydroxybenzoyl)choline belongs to the family of Hydroxybenzoic Acid Derivatives. These are compounds containing an hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxylic acid.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29559 ((4-Hydroxybenzoyl)choline)
| Synonyms |
| Value |
Source |
2-((4-Hydroxybenzoyl)oxy)-N,N,N-trimethyl-ethanaminiumHMDB
4-HydroxybenzoylcholineHMDB
Para-hydroxybenzoylcholineHMDB
Parabens-cholineHMDB
| Chemical Formlia |
C12H18NO3
| Average Molecliar Weight |
224.2762
| Monoisotopic Molecliar Weight |
224.128668447
| IUPAC Name |
{2-[hydroxy(4-oxocyclohexa-2,5-dien-1-ylidene)methoxy]ethyl}trimethylazanium
| Traditional Name |
{2-[hydroxy(4-oxocyclohexa-2,5-dien-1-ylidene)methoxy]ethyl}trimethylazanium
| CAS Registry Number |
5094-31-5
| SMILES |
C[N+](C)(C)CCOC(O)=C1C=CC(=O)C=C1
| InChI Identifier |
InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1
| InChI Key |
BAPAICNRGIBFJT-UHFFFAOYSA-O
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as p-quinomethanes. These are organic compounds containing a benzene ring conjugated to a methylidene group and a ketone at carbon atoms 1 and 4, respectively.
| Kingdom |
Organic compounds
| Super Class |
Organooxygen compounds
| Class |
Carbonyl compounds
| Sub Class |
Ketones
| Direct Parent |
P-quinomethanes
| Alternative Parents |
Cholines
Ketene acetals
Hydrocarbon derivatives
Amines
Organic cations
| Substituents |
P-quinomethane
Choline
Quaternary ammonium salt
Ketene acetal or derivatives
Hydrocarbon derivative
Organonitrogen compound
Amine
Organic cation
Aliphatic homomonocyclic compound
| Molecliar Framework |
Aliphatic homomonocyclic 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 PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.058 mg/mLALOGPS
logP-2.2ALOGPS
logP-2.9ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)6.79ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity86.7 m3·mol-1ChemAxon
Polarizability24.5 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not 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 |
FDB000712
| KNApSAcK ID |
Not Available
| Chemspider ID |
133307
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29559
| Metagene Link |
HMDB29559
| METLIN ID |
Not Available
| PubChem Compound |
151252
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: HUHS015
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: 24121737
