Protocatechualdehyde
Showing entry for Protocatechualdehyde
Identification
- PhytoHub ID
- PHUB001260
- Name
- Protocatechualdehyde
- Synonyms
- 3,4-Dihydroxybenzaldehyde
- CAS Number
- 139-85-5
- Average Mass
- 138.1207
- Monoisotopic Mass
- 138.031694058
- 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
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
- 12.865164462048833
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.325186624643433
- pKa (strongest acidic)
- 7.459808177531965
External Links
No external links
Precursor Taxonomy
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Cyanidin 3-O-glucoside | Polyphenols | Flavonoids | Anthocyanins | Show Precursor |
Spectra
No spectra information available
Food Sources
| Precursor | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Cyanidin 3-O-glucoside | Blackberry | Fruit, Berries | 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 | Pomegranate juice | Beverages, Non-alcoholic | Publications | Show | |
| Cyanidin 3-O-glucoside | Strawberry | Fruit, Berries | Publications | Show | |
| Cyanidin 3-O-glucoside | Sweet cherry | Fruit, Drupes | Publications | Show |
Metabolism
| Precursor | Metabolite | Species | Biofluids | Formula | Monoisotopic mass | |||
|---|---|---|---|---|---|---|---|---|
| Cyanidin 3-O-glucoside | Protocatechualdehyde | human | faeces, urine | C7H6O3 | 138.031694058 | Publications |
Protocatechualdehyde