Coumaric acid-4'-sulfate
Showing entry for Coumaric acid-4'-sulfate
Identification
- PhytoHub ID
- PHUB001199
- Name
- Coumaric acid-4'-sulfate
- Systematic Name
- Cinnamic acid-4′-sulfate
- Synonyms
- Coumaric acid sulfate (p-)
- CAS Number
- Not Available
- Average Mass
- 244.22
- Monoisotopic Mass
- 244.004159152
- Chemical Formula
- C9H8O6S
- IUPAC Name
- (2E)-3-[4-(sulfooxy)phenyl]prop-2-enoic acid
- InChI Key
- OYDCCWNLILCHDJ-ZZXKWVIFSA-N
- InChI Identifier
InChI=1S/C9H8O6S/c10-9(11)6-3-7-1-4-8(5-2-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b6-3+
- SMILES
OC(=O)\C=C\C1=CC=C(OS(O)(=O)=O)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 4.33e-01 g/l
- LogS (ALOGPS)
- -2.75
- LogP (ALOGPS)
- -0.45
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 4
- Polar Surface Area
- 100.89999999999999
- Refractivity
- 55.032599999999995
- Polarizability
- 21.73435060599172
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- -2.207843112633197
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Cinnamic acids
Taxonomy of its Food Phytochemical Precursor(s)
Food Phytochemical | Family | Class | Sub-class | |
---|---|---|---|---|
Coumaric acid (p-) | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
Coffee Chlorogenic acids | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
Globe artichoke (Poly)phenols | Polyphenols | Not specified | Not specified | Show Food Phytochemical |
Olive oil (Poly)phenols | Polyphenols | Not specified | Not specified | Show Food Phytochemical |
Tomato (Poly)phenols | Polyphenols | Not specified | Not specified | Show Food Phytochemical |
Grape (Poly)phenols | Polyphenols | Not specified | Not specified | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Cinnamic acids and derivatives
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Cinnamic acids
- Direct Parent Name
- Cinnamic acids
- Alternative Parent Names
- ["Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Phenylsulfates", "Styrenes", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Aromatic homomonocyclic compound", "Arylsulfate", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cinnamic acid", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenoxy compound", "Phenylsulfate", "Styrene", "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 | |||
---|---|---|---|---|---|
Coumaric acid (p-) | American cranberry | Fruit, Berries | Publications | Show | |
Coumaric acid (p-) | Apple | Fruit, Pomes | Publications | Show | |
Coumaric acid (p-) | Apple cider | Beverages, Alcoholic | Publications | Show | |
Coumaric acid (p-) | Apple juice | Beverages, Non-alcoholic | Publications | Show | |
Coumaric acid (p-) | Beer | Beverages, Alcoholic | Publications | Show | |
Coumaric acid (p-) | Blackberry | Fruit, Berries | Publications | Show | |
Coumaric acid (p-) | Coffee | Coffee and coffee products | Publications | Show | |
Coumaric acid (p-) | European cranberry | Fruit, Berries | Publications | Show | |
Coumaric acid (p-) | Olive, black | Fruit, Drupes | Publications | Show | |
Coumaric acid (p-) | Olive, green | Fruit, Drupes | Publications | Show | |
Coumaric acid (p-) | Orange juice | Beverages, Non-alcoholic | Publications | Show | |
Coumaric acid (p-) | Peanut | Nuts | Publications | Show | |
Coumaric acid (p-) | Strawberry | Fruit, Berries | Publications | Show | |
Coumaric acid (p-) | Tomato | Vegetables, Fruit vegetables | Publications | Show | |
Coumaric acid (p-) | Wheat bread | Cereals and cereal products | 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 | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Coumaric acid (p-) | Coumaric acid-4'-sulfate | human rat | plasma | host metabolism | Not Available | 0.5-2µmol/L | Not Available | C9H8O6S | 244.004159152 | Detailed Intervention Studies | Publications | ||
Orange flavanones | Coumaric acid-4'-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C9H8O6S | 244.004159152 | Detailed Intervention Studies | Publications | ||
Coffee Chlorogenic acids | Coumaric acid-4'-sulfate | human | plasma, urine | host-gut microbiota co-metabolite | 1h-3h | Not Available | <1% | C9H8O6S | 244.004159152 | Detailed Intervention Studies | Publications | ||
Globe artichoke (Poly)phenols | Coumaric acid-4'-sulfate | human | plasma, urine | host metabolism | 1h-3h | <20 nmol/L | <1% | C9H8O6S | 244.004159152 | Detailed Intervention Studies | Publications | ||
Olive oil (Poly)phenols | Coumaric acid-4'-sulfate | human | plasma | host-gut microbiota co-metabolite | Not Available | 0.5-2µmol/L | Not Available | C9H8O6S | 244.004159152 | Detailed Intervention Studies | |||
Tomato (Poly)phenols | Coumaric acid-4'-sulfate | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C9H8O6S | 244.004159152 | Detailed Intervention Studies | |||
Grape (Poly)phenols | Coumaric acid-4'-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C9H8O6S | 244.004159152 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value | |||
---|---|---|---|---|---|---|
Coffee Chlorogenic acids | Coumaric acid-4'-sulfate | Microbiota | Effect, clusters | Publications |