Dihydrocaffeic acid-3-sulfate
Showing entry for Dihydrocaffeic acid-3-sulfate
Identification
- PhytoHub ID
- PHUB001588
- Name
- Dihydrocaffeic acid-3-sulfate
- Systematic Name
- 3-(4'-hydroxyphenyl)propanoic acid-3'-sulfate
- Synonyms
- 3-(4-hydroxyphenyl)propanoic acid-3-sulfate
- 3-(4-hydroxyphenyl)propionic acid-3-sulfate
- 3-(4-Hydroxyphenyl)propionic acid-3'-O-sulfate
- dihydrocaffeic acid-3-sulfate
- CAS Number
- 1187945-70-5
- Average Mass
- 262.23
- Monoisotopic Mass
- 262.014723836
- Chemical Formula
- C9H10O7S
- IUPAC Name
- 3-[4-hydroxy-3-(sulfooxy)phenyl]propanoic acid
- InChI Key
- MIMULQQHBAZGER-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15)
- SMILES
OC(=O)CCC1=CC(OS(O)(=O)=O)=C(O)C=C1
- Structure
Structure for Dihydrocaffeic acid-3-sulfate
Calculated Properties
- Solubility (ALOGPS)
- 2.15e+00 g/l
- LogS (ALOGPS)
- -2.09
- LogP (ALOGPS)
- -0.63
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 5
- Polar Surface Area
- 121.13000000000001
- Refractivity
- 55.92020000000001
- Polarizability
- 23.03018923639295
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.413439904857457
- pKa (strongest acidic)
- -2.231573080921956
- 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
- Phenylpropanoic 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 |
| Coffee hydroxycinnamates | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Ferulic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | 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", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Phenylpropanoic acids", "Sulfuric acid monoesters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "3-phenylpropanoic-acid", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "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 Phytohub
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