5,5'-Dihydroferulic acid
Showing entry for 5,5'-Dihydroferulic acid
Identification
- PhytoHub ID
- PHUB001148
- Name
- 5,5'-Dihydroferulic acid
- Systematic Name
- Not Available
- Synonyms
- Dihydroferulic acid-5-5-dihydroferulic acid
- CAS Number
- Not Available
- Average Mass
- 390.388
- Monoisotopic Mass
- 390.131467668
- Chemical Formula
- C20H22O8
- IUPAC Name
- 3-[5'-(2-carboxyethyl)-2',6-dihydroxy-3',5-dimethoxy-[1,1'-biphenyl]-3-yl]propanoic acid
- InChI Key
- JRBMIJHXCZHZNJ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C20H22O8/c1-27-15-9-11(3-5-17(21)22)7-13(19(15)25)14-8-12(4-6-18(23)24)10-16(28-2)20(14)26/h7-10,25-26H,3-6H2,1-2H3,(H,21,22)(H,23,24)
- SMILES
COC1=CC(CCC(O)=O)=CC(=C1O)C1=C(O)C(OC)=CC(CCC(O)=O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.87e-02 g/l
- LogS (ALOGPS)
- -4.32
- LogP (ALOGPS)
- 2.30
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 9
- Polar Surface Area
- 133.52
- Refractivity
- 99.89959999999999
- Polarizability
- 40.19467153771345
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -4.594969308203906
- pKa (strongest acidic)
- 3.438773486213386
- Number of Rings
- 2
- 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
- Cinnamic acids
Taxonomy of its Food Phytochemical Precursor(s)
Food Phytochemical | Family | Class | Sub-class | |
---|---|---|---|---|
5,5'-Diferulic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Biphenyls and derivatives
- Direct Parent Name
- Biphenyls and derivatives
- Alternative Parent Names
- ["Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Dicarboxylic acids and derivatives", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Organic oxides", "Phenoxy compounds", "Phenylpropanoic acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["3-phenylpropanoic-acid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Biphenyl", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Dicarboxylic acid or derivatives", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Food Phytochemical | Food Source | Food Source Group | |||
---|---|---|---|---|---|
5,5'-Diferulic acid | Barley | Cereals and cereal products | Publications | Show | |
5,5'-Diferulic acid | Common wheat | Cereals and cereal products | Publications | Show | |
5,5'-Diferulic acid | Corn | Cereals and cereal products | Publications | Show | |
5,5'-Diferulic acid | Oat | Cereals and cereal 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 | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
5,5'-Diferulic acid | 5,5'-Dihydroferulic acid | Not Available | Not Available | gut microbiota metabolite | Not Available | Not Available | Not Available | C20H22O8 | 390.131467668 | Publications |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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