3-(3,5-Dihydroxyphenyl)propanoic acid
Showing entry for 3-(3,5-Dihydroxyphenyl)propanoic acid
Identification
- PhytoHub ID
- PHUB001381
- Name
- 3-(3,5-Dihydroxyphenyl)propanoic acid
- Systematic Name
- 3-(3',5'-dihydroxyphenyl)propanoic acid
- Synonyms
- 3-(3,5-dihydroxyphenyl)propionic acid
- 3-(3',5'-dihydroxyphenyl)propionic acid
- 3,5-dihydroxy-dihydrocinnamic acid
- 3,5-dihydroxy-hydrocinnamic acid
- 3,5-dihydroxybenzenepropanoic acid
- DHPPA
- CAS Number
- 26539-01-5
- Average Mass
- 182.175
- Monoisotopic Mass
- 182.057908802
- Chemical Formula
- C9H10O4
- IUPAC Name
- 3-(3,5-dihydroxyphenyl)propanoic acid
- InChI Key
- ITPFIKQWNDGDLG-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13)
- SMILES
OC(=O)CCC1=CC(O)=CC(O)=C1
- Structure
Structure for 3-(3,5-Dihydroxyphenyl)propanoic acid
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 3
- Polar Surface Area
- 77.76
- Refractivity
- 45.9284
- Polarizability
- 17.891032264898218
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -5.670873250005126
- pKa (strongest acidic)
- 3.817707159108314
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 161525
- Chemistry Dashboard
- DTXSID90181110
- HMDB
- HMDB0125533
- PeakForestCompound
- 000837
Taxonomy as Metabolite
- Family
- Polyphenols
- Class
- Alkylresorcinols
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| 5-Nonadecylresorcinol | Polyphenols | Alkylresorcinols | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenylpropanoic acids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Not Available
- Direct Parent Name
- Phenylpropanoic acids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Resorcinols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3-phenylpropanoic-acid", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Resorcinol"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| 5-Nonadecylresorcinol | Common wheat | Cereals and cereal products | Publications | Show | |
| 5-Nonadecylresorcinol | Quinoa | Pulses and beans | Publications | Show | |
| 5-Nonadecylresorcinol | Rye | Cereals and cereal products | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3-(3,5-Dihydroxyphenyl)propanoic acid | 3,5-dihydroxycinnamic acid | human | urine | host metabolism | Not Available | Not Available | 10-30% | C9H8O4 | 180.042258738 | Publications | |||
| 3-(3,5-Dihydroxyphenyl)propanoic acid | 3,5-dihydroxyphenylethanol glucuronide | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | Publications | |||||
| 3-(3,5-Dihydroxyphenyl)propanoic acid | 3,5-dihydroxyphenylethanol sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | Not Available | C8H10O6S | 234.01980921 | Publications | |||
| 5-Nonadecylresorcinol | 3-(3,5-Dihydroxyphenyl)propanoic acid | human mouse | plasma (major), urine | host metabolism | Not Available | Not Available | Not Available | C9H10O4 | 182.057908802 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| 3-(3,5-Dihydroxyphenyl)propanoic acid | 3,5-dihydroxycinnamic acid | Sex | Effect, clusters | Publications |