Dihydrocaffeic acid-4'-sulfate
Showing entry for Dihydrocaffeic acid-4'-sulfate
Identification
- PhytoHub ID
- PHUB001206
- Name
- Dihydrocaffeic acid-4'-sulfate
- Systematic Name
- 3-(3'-hydroxyphenyl)propanoic acid-4'-sulfate
- Synonyms
- 3-(3-hydroxyphenyl)propanoic acid-4-sulfate
- 3-(3'-Hydroxyphenyl)propionic acid-4'-O-sulfate
- dihydrocaffeic acid-4-sulfate
- CAS Number
- Not Available
- Average Mass
- 262.23
- Monoisotopic Mass
- 262.014723836
- Chemical Formula
- C9H10O7S
- IUPAC Name
- 3-[3-hydroxy-4-(sulfooxy)phenyl]propanoic acid
- InChI Key
- WEPNMLSXEATIJK-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O7S/c10-7-5-6(2-4-9(11)12)1-3-8(7)16-17(13,14)15/h1,3,5,10H,2,4H2,(H,11,12)(H,13,14,15)
- SMILES
OC(=O)CCC1=CC(O)=C(OS(O)(=O)=O)C=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.83e+00 g/l
- LogS (ALOGPS)
- -2.16
- LogP (ALOGPS)
- -0.59
- Hydrogen Acceptors
- 6
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 5
- Polar Surface Area
- 121.13000000000001
- Refractivity
- 55.92020000000001
- Polarizability
- 23.161382803758475
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.419566030754996
- pKa (strongest acidic)
- -2.283415431812133
- 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 Precursor(s)
Precursor | Family | Class | Sub-class | |
---|---|---|---|---|
Dihydrocaffeic acid | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic acids | Show Precursor |
Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Precursor |
Spectra
No spectra information available
Food Sources
Precursor | Food Source | Food Source Group | |||
---|---|---|---|---|---|
Dihydrocaffeic acid | Blueberry | Fruit, Berries | Show | ||
Dihydrocaffeic acid | Broccoli | Vegetables, Cabbages | Show | ||
Dihydrocaffeic acid | Cider | Beverages, Alcoholic | Show | ||
Dihydrocaffeic acid | Coffee | Coffee and coffee products | Show | ||
Dihydrocaffeic acid | Common wheat | Cereals and cereal products | Show | ||
Dihydrocaffeic acid | Corn | Cereals and cereal products | Show | ||
Dihydrocaffeic acid | Grapes | Fruit, Berries | Show | ||
Dihydrocaffeic acid | Lemon | Fruit, Citrus | Show | ||
Dihydrocaffeic acid | Lettuce | Vegetables, Leaf vegetables | Show | ||
Dihydrocaffeic acid | Lime | Fruit, Citrus | Show | ||
Dihydrocaffeic acid | Olive, black | Fruit, Drupes | Publications | Show | |
Dihydrocaffeic acid | Olive, green | Fruit, Drupes | Publications | Show | |
Dihydrocaffeic acid | Spinach | Vegetables, Leaf vegetables | Show | ||
Dihydrocaffeic acid | Wheat bread | Cereals and cereal products | Show |
Metabolism
Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Dihydrocaffeic acid | Dihydrocaffeic acid-4'-sulfate | rat | urine | Not Available | Not Available | Not Available | C9H10O7S | 262.014723836 | Publications | ||||
Orange flavanones | Dihydrocaffeic acid-4'-sulfate | Not Available | Not Available | Not Available | Not Available | Not Available | C9H10O7S | 262.014723836 | Detailed Intervention Studies |
Inter-Individual Variations Metabolism
No inter-individual variations available