Protocatechuic acid-3-O-sulfate
Showing entry for Protocatechuic acid-3-O-sulfate
Identification
- PhytoHub ID
- PHUB001289
- Name
- Protocatechuic acid-3-O-sulfate
- Systematic Name
- 4-hydroxybenzoic acid-3-sulfate
- Synonyms
- 4-Hydroxybenzoic acid-3-sulfate
- Protocatechuic 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)
- -4.517435120762647
- pKa (strongest acidic)
- -2.6957594299758703
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 71316222
- Chemistry Dashboard
- DTXSID60747666
- FooDB (Compounds)
- FDB031322
- PeakForestCompound
- 000801
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 |
Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
Black tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organic sulfuric acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Arylsulfates
- Direct Parent Name
- Phenylsulfates
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Hydroxybenzoic acid derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organooxygen compounds", "Phenoxy compounds", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenoid", "Benzoic acid", "Benzoic acid or derivatives", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Hydroxybenzoic acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenoxy compound", "Phenylsulfate", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]
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 | Protocatechuic acid-3-O-sulfate | human | feces, serum, urine | Not Available | Not Available | Not Available | Not Available | C7H6O7S | 233.983423707 | Publications | |||
Orange flavanones | Protocatechuic acid-3-O-sulfate | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C7H6O7S | 233.983423707 | Detailed Intervention Studies | |||
Black tea Flavan-3-ols | Protocatechuic acid-3-O-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C7H6O7S | 233.983423707 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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