Sinapic acid
precursor
Showing entry for Sinapic acid
Identification
- PhytoHub ID
- PHUB000638
- Name
- Sinapic acid
- Systematic Name
- 3',5'-Dimethoxy-4'-hydroxycinnamic acid
- Synonyms
- 3,5-Dimethoxy-4-hydroxycinnamic acid
- Sinapate
- Sinapinic acid
- Synapoic acid
- CAS Number
- Not Available
- Average Mass
- 224.212
- Monoisotopic Mass
- 224.068473486
- Chemical Formula
- C11H12O5
- IUPAC Name
- (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
- InChI Key
- PCMORTLOPMLEFB-ONEGZZNKSA-N
- InChI Identifier
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
- SMILES
COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O
- Structure
Structure for Sinapic acid
Calculated Properties
- Solubility (ALOGPS)
- 6.31e-01 g/l
- LogS (ALOGPS)
- -2.55
- LogP (ALOGPS)
- 1.63
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 4
- Polar Surface Area
- 75.99000000000001
- Refractivity
- 57.967200000000005
- Polarizability
- 22.320413122411523
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.6047167103077165
- pKa (strongest acidic)
- 3.414650379012406
- 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
- Hydroxycinnamic acids
Taxonomy as Metabolite
- Metabolite Family
- (Poly)phenol metabolites
- Metabolite Class
- Phenolic acid metabolites
- Metabolite Sub-class
- Cinnamic acids
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Cranberry (Poly)phenols | Polyphenols | Not specified | Not specified | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Cinnamic acids and derivatives
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Hydroxycinnamic acids and derivatives
- Direct Parent Name
- Hydroxycinnamic acids
- Alternative Parent Names
- ["Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Carboxylic acids", "Cinnamic acids", "Coumaric acids and derivatives", "Dimethoxybenzenes", "Hydrocarbon derivatives", "Methoxyphenols", "Monocarboxylic acids and derivatives", "Organic oxides", "Phenoxy compounds", "Styrenes"]
- External Descriptor Annotations
- ["3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid", "Sinapate derivatives"]
- Substituent Names
- ["Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cinnamic acid", "Coumaric acid or derivatives", "Dimethoxybenzene", "Ether", "Hydrocarbon derivative", "Hydroxycinnamic acid", "M-dimethoxybenzene", "Methoxybenzene", "Methoxyphenol", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Styrene"]
Spectra from Phytohub
Food Sources
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