4-Feruloylquinic acid
precursor
Showing entry for 4-Feruloylquinic acid
Identification
- PhytoHub ID
- PHUB000541
- Name
- 4-Feruloylquinic acid
- Systematic Name
- 4-Feruloylquinic acid
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 368.338
- Monoisotopic Mass
- 368.110732224
- Chemical Formula
- C17H20O9
- IUPAC Name
- 1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid
- InChI Key
- VTMFDSJJVNQXLT-HWKANZROSA-N
- InChI Identifier
InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+
- SMILES
[H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)OC1C(O)CC(O)(CC1O)C(O)=O
- Structure
Structure for 4-Feruloylquinic acid
Calculated Properties
- Solubility (ALOGPS)
- 2.80e+00 g/l
- LogS (ALOGPS)
- -2.12
- LogP (ALOGPS)
- 0.23
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 6
- Polar Surface Area
- 153.74999999999997
- Refractivity
- 87.717
- Polarizability
- 35.785892972194695
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.2461604273068843
- pKa (strongest acidic)
- 3.3901613220591775
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxycinnamic acids
Taxonomy as Metabolite
- Metabolite Family
- (Poly)phenol metabolites
- Metabolite Class
- Phenolic acid metabolites
- Metabolite Sub-class
- Cinnamic acids
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Globe artichoke (Poly)phenols | Polyphenols | Not specified | Not specified | Show Food Phytochemical |
| 4-Feruloylquinic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| PM007414 | ReSpect | N/A Spectrum - 35V, [M-H]- | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Coffee | Coffee and coffee products | Publications | Show |
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| 4-Feruloylquinic acid | Coffee | Coffee and coffee products | Publications | Show |
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 4-Feruloylquinic acid | 4-Feruloylquinic acid | human | plasma, urine | unchanged | 1h-3h | <20 nmol/L | Not Available | C17H20O9 | 368.110732224 | Detailed Intervention Studies | Publications | ||
| Globe artichoke (Poly)phenols | 4-Feruloylquinic acid | human | plasma, urine | host metabolism | 1h-3h | <20 nmol/L | <1% | C17H20O9 | 368.110732224 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| 4-Feruloylquinic acid | 4-Feruloylquinic acid | Microbiota | Effect, clusters | Publications | ||
| Globe artichoke (Poly)phenols | 4-Feruloylquinic acid | Microbiota | Effect, clusters | Publications |