Protocatechualdehyde
Showing entry for Protocatechualdehyde
Identification
- PhytoHub ID
- PHUB001260
- Name
- Protocatechualdehyde
- Systematic Name
- 3,4-dihydroxybenzaldehyde
- Synonyms
- 3,4-Dihydroxybenzaldehyde
- CAS Number
- 139-85-5
- Average Mass
- 138.122
- Monoisotopic Mass
- 138.031694053
- Chemical Formula
- C7H6O3
- IUPAC Name
- 3,4-dihydroxybenzaldehyde
- InChI Key
- IBGBGRVKPALMCQ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
- SMILES
OC1=CC=C(C=O)C=C1O
- Structure
Structure for Protocatechualdehyde
Calculated Properties
- Solubility (ALOGPS)
- 1.43e+01 g/l
- LogS (ALOGPS)
- -0.99
- LogP (ALOGPS)
- 0.89
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 57.53
- Refractivity
- 36.6038
- Polarizability
- 12.865164462048813
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.3251866246434325
- pKa (strongest acidic)
- 7.459808177531965
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PeakForestCompound
- 000492
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Benzoic and hippuric acids
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Cyanidin 3-O-glucoside | Polyphenols | Flavonoids | Anthocyanins | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbonyl compounds
- Direct Parent Name
- Hydroxybenzaldehydes
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoyl derivatives", "Catechols", "Hydrocarbon derivatives", "Organic oxides"]
- External Descriptor Annotations
- ["an aryl aldehyde", "dihydroxybenzaldehyde"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenoid", "Benzoyl", "Catechol", "Hydrocarbon derivative", "Hydroxybenzaldehyde", "Monocyclic benzene moiety", "Organic oxide", "Phenol"]
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 | |||
|---|---|---|---|---|---|
| Cyanidin 3-O-glucoside | Blackberry | Fruit, Berries | Publications | Show | |
| Cyanidin 3-O-glucoside | Blackcurrant | Fruit, Berries | Publications | Show | |
| Cyanidin 3-O-glucoside | Elderberry | Fruit, Berries | Publications | Show | |
| Cyanidin 3-O-glucoside | European plum | Fruit, Drupes | Publications | Show | |
| Cyanidin 3-O-glucoside | Lettuce | Vegetables, Leaf vegetables | Publications | Show | |
| Cyanidin 3-O-glucoside | Olive, black | Fruit, Drupes | Publications | Show | |
| Cyanidin 3-O-glucoside | Peach | Fruit, Drupes | Publications | Show | |
| Cyanidin 3-O-glucoside | Pomegranate juice | Beverages, Non-alcoholic | Publications | Show | |
| Cyanidin 3-O-glucoside | Red raspberry | Fruit, Berries | Publications | Show | |
| Cyanidin 3-O-glucoside | Strawberry | Fruit, Berries | Publications | Show | |
| Cyanidin 3-O-glucoside | Sweet cherry | Fruit, Drupes | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Cyanidin 3-O-glucoside | Protocatechualdehyde | human | feces, urine | Not Available | Not Available | Not Available | Not Available | C7H6O3 | 138.031694053 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|