Caffeic acid 3'-sulfate
Showing entry for Caffeic acid 3'-sulfate
Identification
- PhytoHub ID
- PHUB001594
- Name
- Caffeic acid 3'-sulfate
- Systematic Name
- Not Available
- 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
- Polyphenols
- Class
- Polyphenol metabolites
- Sub-class
- Not Available
Taxonomy of its Precursor(s)
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Precursor |
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 Precursor(s)
Metabolism
| Precursor | 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 | Not Available | Not Available | Not Available | Not Available | Not Available | Not Available | C9H8O7S | 259.999073772 | Detailed Intervention Studies |
Inter-Individual Variations Metabolism
No data on inter-individual variations available