Valencic acid
precursor
Showing entry for Valencic acid
Identification
- PhytoHub ID
- PHUB002373
- Name
- Valencic acid
- Systematic Name
- 4-(3-methylbut-2-enoxy)benzoic acid
- Synonyms
- 4-(3-Methyl-but-2-enyloxy)-benzoic acid
- 4-(3-methylbut-2-enoxy)benzoic acid
- 4-prenyloxybenzoic acid
- p-[(3-methyl-2-butenyl)oxy]benzoic acid
- CAS Number
- 28090-15-5
- Average Mass
- 206.241
- Monoisotopic Mass
- 206.094294311
- Chemical Formula
- C12H14O3
- IUPAC Name
- 4-[(3-methylbut-2-en-1-yl)oxy]benzoic acid
- InChI Key
- KLZJDQVTNOMAKU-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C12H14O3/c1-9(2)7-8-15-11-5-3-10(4-6-11)12(13)14/h3-7H,8H2,1-2H3,(H,13,14)
- SMILES
CC(C)=CCOC1=CC=C(C=C1)C(O)=O
- Structure
Structure for Valencic acid
Calculated Properties
- Solubility (ALOGPS)
- 3.60e-01 g/l
- LogS (ALOGPS)
- -2.76
- LogP (ALOGPS)
- 2.87
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 4
- Polar Surface Area
- 46.53
- Refractivity
- 58.89560000000001
- Polarizability
- 22.41549519020584
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.8807182773609386
- pKa (strongest acidic)
- 4.357170627380259
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 267137
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Miscellaneous phenolic acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Benzoic acids and derivatives
- Direct Parent Name
- Benzoic acids
- Alternative Parent Names
- ["Alkyl aryl ethers", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenol ethers", "Phenoxy compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alkyl aryl ether", "Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound"]
Spectra from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Celery stalks | Vegetables, Other vegetables | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Valencic acid | Valencic acid glucuronide | human | urine | host metabolism | Not Available | Not Available | Not Available | C18H22O9 | Detailed Intervention Studies | Publications | |||
| Valencic acid | Valencic acid sulfate | human | urine | host metabolism | Not Available | Not Available | Not Available | C12H14O6S | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|