Identification

PhytoHub ID
PHUB001452
Name
4-Hydroxybenzoylcholine
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
224.279
Monoisotopic Mass
224.128119864
Chemical Formula
C12H18NO3
IUPAC Name
{2-[hydroxy(4-oxocyclohexa-2,5-dien-1-ylidene)methoxy]ethyl}trimethylazanium
InChI Key
BAPAICNRGIBFJT-UHFFFAOYSA-O
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
SMILES
C[N+](C)(C)CCOC(O)=C1C=CC(=O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
5.75e-02 g/l
LogS (ALOGPS)
-3.66
LogP (ALOGPS)
-2.16
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
4
Polar Surface Area
46.53
Refractivity
86.70020000000001
Polarizability
24.501697360662412
Formal Charge
1
Physiological Charge
0
pKa (strongest basic)
-5.019206321989268
pKa (strongest acidic)
4.477770935659156
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Benzoic acids and derivatives
Direct Parent Name
p-Hydroxybenzoic acid alkyl esters
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Amines", "Benzoyl derivatives", "Carboxylic acid esters", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic cations", "Organic oxides", "Organic salts", "Organooxygen compounds", "Organopnictogen compounds", "Tetraalkylammonium salts"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Amine", "Aromatic homomonocyclic compound", "Benzoyl", "Carboxylic acid derivative", "Carboxylic acid ester", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic cation", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organic salt", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "P-hydroxybenzoic acid alkyl ester", "Phenol", "Quaternary ammonium salt", "Tetraalkylammonium salt"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
RapeseedOilseed crops PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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