Feruloylglycine
Showing entry for Feruloylglycine
Identification
- PhytoHub ID
- PHUB001173
- Name
- Feruloylglycine
- Systematic Name
- 3'-methoxy-4'-hydroxycinnamoyl-glycine
- Synonyms
- 3ʹ-Methoxycinnamic acid-4ʹ-glycine
- N-(3-methoxycoumaroyl)-glycine
- CAS Number
- 877862-83-4
- Average Mass
- 251.238
- Monoisotopic Mass
- 251.079372523
- Chemical Formula
- C12H13NO5
- IUPAC Name
- 2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]acetic acid
- InChI Key
- CLGNQAIRBLDHIN-HWKANZROSA-N
- InChI Identifier
InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(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(=O)NCC(O)=O)=CC=C1O
- Structure
Structure for Feruloylglycine
Calculated Properties
- Solubility (ALOGPS)
- 4.27e-01 g/l
- LogS (ALOGPS)
- -2.77
- LogP (ALOGPS)
- 1.59
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 5
- Polar Surface Area
- 95.85999999999999
- Refractivity
- 64.3075
- Polarizability
- 25.08577439429647
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -0.7105431813130125
- pKa (strongest acidic)
- 3.314194528574587
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Benzoic and hippuric acids
Taxonomy of its Precursor(s)
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
| Ferulic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Precursor |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Carboxylic acids and derivatives
- Super-class
- Organic acids and derivatives
- Sub-class
- Amino acids, peptides, and analogues
- Direct Parent Name
- N-acyl-alpha amino acids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Cinnamic acid amides", "Hydrocarbon derivatives", "Hydroxycinnamic acids and derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Phenoxy compounds", "Secondary carboxylic acid amides", "Styrenes"]
- External Descriptor Annotations
- ["N-acylglycine"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxamide group", "Carboxylic acid", "Cinnamic acid amide", "Cinnamic acid or derivatives", "Ether", "Hydrocarbon derivative", "Hydroxycinnamic acid or derivatives", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "N-acyl-alpha-amino acid", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Secondary carboxylic acid amide", "Styrene"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Precursor(s)
Metabolism
| Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caffeic acid | Feruloylglycine | human | urine | Not Available | Not Available | Not Available | Not Available | C12H13NO5 | 251.079372523 | Publications | |||
| Ferulic acid | Feruloylglycine | rat | urine | Not Available | Not Available | Not Available | Not Available | C12H13NO5 | 251.079372523 | Publications | |||
| Orange flavanones | Feruloylglycine | human | plasma | host-gut microbiota co-metabolite | 3h-5h | <20 nmol/L | Not Available | C12H13NO5 | 251.079372523 | Detailed Intervention Studies |
Inter-Individual Variations Metabolism
No data on inter-individual variations available