isoFeruloylglycine
Showing entry for isoFeruloylglycine
Identification
- PhytoHub ID
- PHUB002440
- Name
- isoFeruloylglycine
- Systematic Name
- 4'-Methoxy-3'-hydroxycinnamoyl-glycine
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 251.238
- Monoisotopic Mass
- 251.079372523
- Chemical Formula
- C12H13NO5
- IUPAC Name
- 2-[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamido]acetic acid
- InChI Key
- ROFFPTNCRNGTKU-HWKANZROSA-N
- InChI Identifier
InChI=1S/C12H13NO5/c1-18-10-4-2-8(6-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b5-3+
- SMILES
COC1=CC=C(\C=C\C(=O)NCC(O)=O)C=C1O
- Structure
Structure for isoFeruloylglycine
Calculated Properties
- Solubility (ALOGPS)
- 3.99e-01 g/l
- LogS (ALOGPS)
- -2.80
- LogP (ALOGPS)
- 1.58
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 5
- Polar Surface Area
- 95.86
- Refractivity
- 64.3075
- Polarizability
- 25.196067390410565
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -0.7105485173539761
- pKa (strongest acidic)
- 3.314301700889211
- 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
- Benzoic and hippuric acids
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Rosemary tea (poly)phenols | Polyphenols | Not specified | Not specified | 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 |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Rosemary tea (poly)phenols | isoFeruloylglycine | human | plasma, urine | host-gut microbiota co-metabolite | 8h-12h | 50-200 nmol/L | <1% | C12H13NO5 | 251.079372523 | Detailed Intervention Studies | Publications | ||
| Coffee Chlorogenic acids | isoFeruloylglycine | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C12H13NO5 | 251.079372523 | Detailed Intervention Studies | Publications | ||
| Yerba mate Chlorogenic acids | isoFeruloylglycine | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C12H13NO5 | 251.079372523 | Detailed Intervention Studies | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|