Dihydroferulic acid
Showing entry for Dihydroferulic acid
Identification
- PhytoHub ID
- PHUB001168
- Name
- Dihydroferulic acid
- Systematic Name
- 3-(4'-hydroxy-3'-methoxyphenyl)propanoic acid
- Synonyms
- 3-(3'-Methoxy-4'-hydroxyphenyl)propionic acid
- 3-(4-Hydroxy-3-methoxyphenyl)dihydrocinnamic acid
- 3-(4-Hydroxy-3-methoxyphenyl)propanoic acid
- 3-(4-hydroxy-3-methoxyphenyl)propionic acid
- 3-(4'-hydroxy-3'-methoxyphenyl)propionic acid
- hydroferulic acid
- CAS Number
- 1135-23-5
- Average Mass
- 196.202
- Monoisotopic Mass
- 196.073558866
- Chemical Formula
- C10H12O4
- IUPAC Name
- 3-(4-hydroxy-3-methoxyphenyl)propanoic acid
- InChI Key
- BOLQJTPHPSDZHR-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)
- SMILES
COC1=CC(CCC(O)=O)=CC=C1O
- Structure
Structure for Dihydroferulic acid
Calculated Properties
- Solubility (ALOGPS)
- 1.30e+00 g/l
- LogS (ALOGPS)
- -2.18
- LogP (ALOGPS)
- 1.03
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 4
- Polar Surface Area
- 66.76
- Refractivity
- 50.41070000000001
- Polarizability
- 19.86026054661764
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.892121858205717
- pKa (strongest acidic)
- 3.9524008986487043
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 86612
- PubChem
- 14340
- Chemistry Dashboard
- DTXSID90150427
- KNApSAcK
- C00040946
- MetaboLights
- MTBLC86612
- Phenol-Explorer
- 966
- FooDB (Compounds)
- FDB029987
- PeakForestCompound
- 000788
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Phenolic acid metabolites
- Sub-class
- Phenylpropanoic acids
Taxonomy of its Precursor(s)
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Precursor |
| Dihydrocaffeic acid | (Poly)phenol metabolites | Phenolic acid metabolites | Phenylpropanoic 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
- Phenylpropanoic acids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Not Available
- Direct Parent Name
- Phenylpropanoic acids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds"]
- External Descriptor Annotations
- ["monocarboxylic acid"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "3-phenylpropanoic-acid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "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 Precursor(s)
Metabolism
| Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caffeic acid | Dihydroferulic acid | human | urine | Not Available | Not Available | Not Available | Not Available | C10H12O4 | 196.073558866 | Publications | |||
| Dihydrocaffeic acid | Dihydroferulic acid | rat | urine | Not Available | Not Available | Not Available | Not Available | C10H12O4 | 196.073558866 | Publications | |||
| Ferulic acid | Dihydroferulic acid | rat | urine | Not Available | Not Available | Not Available | Not Available | C10H12O4 | 196.073558866 | Publications | |||
| Orange flavanones | Dihydroferulic acid | human | urine | host-gut microbiota co-metabolite | Not Available | Not Available | <1% | C10H12O4 | 196.073558866 | Detailed Intervention Studies | Publications |
Inter-Individual Variations Metabolism
No data on inter-individual variations available