Caffeic acid 3'-sulfate
Showing entry for Caffeic acid 3'-sulfate
Identification
- PhytoHub ID
- PHUB001594
- Name
- Caffeic acid 3'-sulfate
- Systematic Name
- 4'-Hydroxycinnamic acid-3'-sulfate
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 260.22
- Monoisotopic Mass
- 259.999073772
- Chemical Formula
- C9H8O7S
- IUPAC Name
- (2E)-3-[4-hydroxy-3-(sulfooxy)phenyl]prop-2-enoic acid
- InChI Key
- VWQNTRNACRFUCQ-DUXPYHPUSA-N
- InChI Identifier
InChI=1S/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b4-2+
- SMILES
OC(=O)\C=C\C1=CC(OS(O)(=O)=O)=C(O)C=C1
- Structure
Structure for Caffeic acid 3'-sulfate
Calculated Properties
- Solubility (ALOGPS)
- 7.54e-01 g/l
- LogS (ALOGPS)
- -2.54
- LogP (ALOGPS)
- -0.37
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 4
- Polar Surface Area
- 121.13000000000001
- Refractivity
- 57.0135
- Polarizability
- 22.487222315069936
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.407550401842359
- pKa (strongest acidic)
- -2.3026952822384072
- 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 | |
|---|---|---|---|---|
| Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
| Black tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Coffee Chlorogenic acids | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Yerba mate Chlorogenic acids | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Grape (Poly)phenols | Polyphenols | Not specified | Not specified | Show Food Phytochemical |
| Globe artichoke (Poly)phenols | Polyphenols | Not specified | Not specified | Show Food Phytochemical |
| Red Raspberries Anthocyanins | Polyphenols | Flavonoids | Anthocyanins | Show Food Phytochemical |
| Coffee hydroxycinnamates | Polyphenols | Flavonoids | Hydroxycinnamic acids | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Cinnamic acids and derivatives
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Hydroxycinnamic acids and derivatives
- Direct Parent Name
- Hydroxycinnamic acids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Carbonyl compounds", "Carboxylic acids", "Cinnamic acids", "Coumaric acids and derivatives", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Phenylsulfates", "Styrenes", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Arylsulfate", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cinnamic acid", "Coumaric acid or derivatives", "Hydrocarbon derivative", "Hydroxycinnamic acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organooxygen compound", "Phenol", "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)
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caffeic acid | Caffeic acid 3'-sulfate | human | plasma | host metabolism | Not Available | Not Available | Not Available | C9H8O7S | 259.999073772 | Publications | |||
| Orange flavanones | Caffeic acid 3'-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C9H8O7S | 259.999073772 | Detailed Intervention Studies | Publications | ||
| Black tea Flavan-3-ols | Caffeic acid 3'-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C9H8O7S | 259.999073772 | Detailed Intervention Studies | Publications | ||
| Coffee Chlorogenic acids | Caffeic acid 3'-sulfate | human | plasma, urine | host metabolism | 1h-3h | 50-200 nmol/L | 1-5% | C9H8O7S | 259.999073772 | Detailed Intervention Studies | Publications | ||
| Yerba mate Chlorogenic acids | Caffeic acid 3'-sulfate | human | plasma, urine | host metabolism | <1h | 20-50 nmol/L | <1% | C9H8O7S | 259.999073772 | Detailed Intervention Studies | Publications | ||
| Grape (Poly)phenols | Caffeic acid 3'-sulfate | human | plasma, urine | host metabolism | 1h-3h | 20-50 nmol/L | <1% | C9H8O7S | 259.999073772 | Detailed Intervention Studies | Publications | ||
| Globe artichoke (Poly)phenols | Caffeic acid 3'-sulfate | human | plasma, urine | host metabolism | 1h-3h | 2-5µmol/L | <1% | C9H8O7S | 259.999073772 | Detailed Intervention Studies | Publications | ||
| Red Raspberries Anthocyanins | Caffeic acid 3'-sulfate | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C9H8O7S | 259.999073772 | Detailed Intervention Studies | Publications | ||
| Coffee hydroxycinnamates | Caffeic acid 3'-sulfate | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C9H8O7S | 259.999073772 | Detailed Intervention Studies |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Coffee Chlorogenic acids | Caffeic acid 3'-sulfate | Microbiota | Effect, clusters | Publications | ||
| Globe artichoke (Poly)phenols | Caffeic acid 3'-sulfate | Microbiota | Effect, clusters | Publications |