4-O-Caffeoylquinic acid
precursor
Showing entry for 4-O-Caffeoylquinic acid
Identification
- PhytoHub ID
- PHUB000537
- Name
- 4-O-Caffeoylquinic acid
- Systematic Name
- 4-Caffeoylquinic acid
- Synonyms
- 4-Caffeoylquinic acid
- Cryptochlorogenic acid
- CAS Number
- 905-99-7
- Average Mass
- 354.311
- Monoisotopic Mass
- 354.09508216
- Chemical Formula
- C16H18O9
- IUPAC Name
- Not Available
- InChI Key
- GYFFKZTYYAFCTR-DUXPYHPUSA-N
- InChI Identifier
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+
- SMILES
[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC1C(O)CC(O)(CC1O)C(O)=O
- Structure
Structure for 4-O-Caffeoylquinic acid
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- 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 | |
|---|---|---|---|---|
| 4-O-Caffeoylquinic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Apple | Fruit, Pomes | Publications | Show | |
| Black tea | Teas and herbal teas | Publications | Show | |
| Coffee | Coffee and coffee products | Publications | Show | |
| Globe artichoke | Vegetables, Other vegetables | Publications | Show | |
| Mate | Teas and herbal teas | Publications | Show | |
| Tomato | Vegetables, Fruit vegetables | Publications | Show |
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| 4-O-Caffeoylquinic acid | Apple | Fruit, Pomes | Publications | Show | |
| 4-O-Caffeoylquinic acid | Black tea | Teas and herbal teas | Publications | Show | |
| 4-O-Caffeoylquinic acid | Coffee | Coffee and coffee products | Publications | Show | |
| 4-O-Caffeoylquinic acid | Globe artichoke | Vegetables, Other vegetables | Publications | Show | |
| 4-O-Caffeoylquinic acid | Mate | Teas and herbal teas | Publications | Show | |
| 4-O-Caffeoylquinic acid | Tomato | Vegetables, Fruit vegetables | 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-O-Caffeoylquinic acid | 4-O-Caffeoylquinic acid | human | plasma, serum, urine | unchanged | 1h-3h | <20 nmol/L | <1% | C16H18O9 | 354.09508216 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| 4-O-Caffeoylquinic acid | 4-O-Caffeoylquinic acid | Microbiota | Effect, clusters | Publications |