precursor

Showing entry for Hydroxycaffeic acid

Identification

PhytoHub ID
PHUB000619
Name
Hydroxycaffeic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
196.158
Monoisotopic Mass
196.037173358
Chemical Formula
C9H8O5
IUPAC Name
(2E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoic acid
InChI Key
RHGWNBSOWGUGPA-DUXPYHPUSA-N
InChI Identifier
InChI=1S/C9H8O5/c10-6-3-1-5(2-4-7(11)12)8(13)9(6)14/h1-4,10,13-14H,(H,11,12)/b4-2+
SMILES
[H]\C(=C(\[H])C1=C(O)C(O)=C(O)C=C1)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.43e+00 g/l
LogS (ALOGPS)
-2.14
LogP (ALOGPS)
1.48
Hydrogen Acceptors
5
Hydrogen Donors
4
Rotatable Bond Count
2
Polar Surface Area
97.99000000000001
Refractivity
49.0026
Polarizability
18.190895454976303
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.978656611834138
pKa (strongest acidic)
3.1850928805181913
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Cinnamic acids and derivatives
Super-class
Phenylpropanoids and polyketides
Sub-class
Hydroxycinnamic acids and derivatives
Direct Parent Name
Hydroxycinnamic acids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "5-unsubstituted pyrrogallols", "Carbonyl compounds", "Carboxylic acids", "Cinnamic acids", "Coumaric acids and derivatives", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Polyols", "Styrenes"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "5-unsubstituted pyrrogallol", "Aromatic homomonocyclic compound", "Benzenetriol", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cinnamic acid", "Coumaric acid or derivatives", "Hydrocarbon derivative", "Hydroxycinnamic acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Polyol", "Pyrogallol derivative", "Styrene"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

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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