Protocatechuic acid-3-O-sulfate
Showing entry for Protocatechuic acid-3-O-sulfate
Identification
- PhytoHub ID
- PHUB001289
- Name
- Protocatechuic acid-3-O-sulfate
- Synonyms
- 4-Hydroxybenzoic acid-3-sulfate
- CAS Number
- Not Available
- Average Mass
- 234.18
- Monoisotopic Mass
- 233.983423707
- Chemical Formula
- C7H6O7S
- IUPAC Name
- 4-hydroxy-3-(sulfooxy)benzoic acid
- InChI Key
- GSFKEOSQCKWCLH-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C7H6O7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)
- SMILES
OC(=O)C1=CC(OS(O)(=O)=O)=C(O)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 3.06e+00 g/l
- LogS (ALOGPS)
- -1.88
- LogP (ALOGPS)
- -0.71
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 3
- Polar Surface Area
- 121.13000000000001
- Refractivity
- 47.2678
- Polarizability
- 19.011285984419956
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.517435120762646
- pKa (strongest acidic)
- -2.69575942997587
External Links
- PubChem
- 71316222
- Chemistry Dashboard
- DTXSID60747666
- FooDB (Compounds)
- FDB031322
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 | Protocatechuic acid-3-O-sulfate | human | faeces, serum, urine | C7H6O7S | 233.983423707 | Publications |
Protocatechuic acid-3-O-sulfate