Dihydrocaffeic acid
precursor
Showing entry for Dihydrocaffeic acid
Identification
- PhytoHub ID
- PHUB000604
- Name
- Dihydrocaffeic acid
- Systematic Name
- 3-(3',4'-dihydroxyphenyl)propanoic acid
- Synonyms
- 2,3-Dihydrocaffeic acid
- 3-(3,4-dihydroxyphenyl)propanoic acid
- 3-(3,4-dihydroxyphenyl)propionic acid
- 3-(3',4'-Dihydroxyphenyl)propionic acid
- 3,4-dihydroxy-dihydrocinnamic acid
- 3,4-dihydroxybenzenepropanoic acid
- hydrocaffeic acid
- CAS Number
- 1078-61-1
- Average Mass
- 182.175
- Monoisotopic Mass
- 182.057908802
- Chemical Formula
- C9H10O4
- IUPAC Name
- 3-(3,4-dihydroxyphenyl)propanoic acid
- InChI Key
- DZAUWHJDUNRCTF-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
- SMILES
OC(=O)CCC1=CC(O)=C(O)C=C1
- Structure
Structure for Dihydrocaffeic acid
Calculated Properties
- Solubility (ALOGPS)
- 2.62e+00 g/l
- LogS (ALOGPS)
- -1.84
- LogP (ALOGPS)
- 1.04
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 3
- Polar Surface Area
- 77.76
- Refractivity
- 45.9284
- Polarizability
- 17.84878987605153
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -6.289086658260411
- pKa (strongest acidic)
- 3.8379150142223004
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Phenolic acids subclass not specified
Taxonomy as Metabolite
- Metabolite Family
- (Poly)phenol metabolites
- Metabolite Class
- Phenolic acid metabolites
- Metabolite Sub-class
- Phenylpropanoic acids
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Eriocitrin | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
| Eriodictyol | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
| Caffeic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| 5-O-Caffeoylquinic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Ferulic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
| Orange flavanones | Polyphenols | Flavonoids | Flavanones | Show Food Phytochemical |
| Cocoa Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | Show Food Phytochemical |
| Black tea Flavan-3-ols | Polyphenols | Flavonoids | Flavan-3-ols | 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 |
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", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Catechols", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
- External Descriptor Annotations
- ["catechols", "monocarboxylic acid"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3-phenylpropanoic-acid", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Catechol", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol"]
Spectra from Phytohub
Food Sources
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found