5-Dihydroferuloylquinic acid
Showing entry for 5-Dihydroferuloylquinic acid
Identification
- PhytoHub ID
- PHUB002453
- Name
- 5-Dihydroferuloylquinic acid
- Systematic Name
- 5-Dihydroferuloylquinic acid
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 368.382
- Monoisotopic Mass
- 368.147117733
- Chemical Formula
- C18H24O8
- IUPAC Name
- (1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[3-(3-methoxy-4-methylphenyl)propanoyl]oxy}cyclohexane-1-carboxylic acid
- InChI Key
- AXKVXNAEJCHSEK-BQUDOFGOSA-N
- InChI Identifier
InChI=1S/C18H24O8/c1-10-3-4-11(7-13(10)25-2)5-6-15(20)26-14-9-18(24,17(22)23)8-12(19)16(14)21/h3-4,7,12,14,16,19,21,24H,5-6,8-9H2,1-2H3,(H,22,23)/t12-,14-,16-,18+/m1/s1
- SMILES
COC1=C(C)C=CC(CCC(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2O)C(O)=O)=C1
- Structure
Structure for 5-Dihydroferuloylquinic acid
Calculated Properties
- Solubility (ALOGPS)
- 1.84e+00 g/l
- LogS (ALOGPS)
- -2.30
- LogP (ALOGPS)
- 0.15
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 7
- Polar Surface Area
- 133.52
- Refractivity
- 89.68399999999998
- Polarizability
- 37.67922879828433
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.2318165673658075
- pKa (strongest acidic)
- 3.4224792952928698
- Number of Rings
- 2
- 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 | |
|---|---|---|---|---|
| Coffee Chlorogenic acids | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Yerba mate Chlorogenic acids | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Coffee Chlorogenic acids | 5-Dihydroferuloylquinic acid | human | plasma, urine | host-gut microbiota co-metabolite | 8h-12h | 20-50 nmol/L | <1% | C18H24O8 | 368.147117733 | Detailed Intervention Studies | Publications | ||
| Yerba mate Chlorogenic acids | 5-Dihydroferuloylquinic acid | human | plasma, urine | host-gut microbiota co-metabolite | 8h-12h | 20-50 nmol/L | <1% | C18H24O8 | 368.147117733 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|