3-(3,5-Dihydroxyphenyl)propionic acid glucuronide
Showing entry for 3-(3,5-Dihydroxyphenyl)propionic acid glucuronide
Identification
- PhytoHub ID
- PHUB001382
- Name
- 3-(3,5-Dihydroxyphenyl)propionic acid glucuronide
- Systematic Name
- 3-(3,5-Dihydroxyphenyl)propionic acid glucuronide
- Synonyms
- 3,5-Dihydroxyphenylpropanoic acid 3-glucuronide
- 3,5-Dihydroxyphenylpropanoic acid glucuronide
- DHPPA glucuronide
- CAS Number
- Not Available
- Average Mass
- 358.299
- Monoisotopic Mass
- 358.08999678
- Chemical Formula
- C15H18O10
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-{[3-(2-carboxyethyl)-5-hydroxyphenylidene]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- IITQLVPAMWYCDQ-DKBOKBLXSA-N
- InChI Identifier
InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1
- SMILES
[H][C@@]1(OC2=CC(CCC(O)=O)=CC(O)=C2)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
- Structure
Structure for 3-(3,5-Dihydroxyphenyl)propionic acid glucuronide
Calculated Properties
- Solubility (ALOGPS)
- 7.26e+00 g/l
- LogS (ALOGPS)
- -1.69
- LogP (ALOGPS)
- -0.07
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 6
- Polar Surface Area
- 173.98
- Refractivity
- 77.9402
- Polarizability
- 33.29388307002955
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.6868267705830644
- pKa (strongest acidic)
- 3.000753159478173
- Number of Rings
- 2
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Metabolite
- Family
- Miscellaneous phytochemical metabolites
- Class
- Alkylresorcinol metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Alkenylresorcinol C19:0 | Polyphenols | Alkylresorcinols | Not Available | Show Food Phytochemical |
| 3,5-Dihydroxybenzoic acid | Miscellaneous phytochemical metabolites | Alkylresorcinol metabolites | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Carbohydrates and carbohydrate conjugates
- Direct Parent Name
- Phenolic glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acetals", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Dicarboxylic acids and derivatives", "Hexoses", "Hydrocarbon derivatives", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenol ethers", "Phenoxy compounds", "Phenylpropanoic acids", "Polyols", "Pyrans", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "1-o-glucuronide", "3-phenylpropanoic-acid", "Acetal", "Alcohol", "Aromatic heteromonocyclic compound", "Benzenoid", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Dicarboxylic acid or derivatives", "Glucuronic acid or derivatives", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxy acid", "Monocyclic benzene moiety", "Monosaccharide", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organoheterocyclic compound", "Oxacycle", "Oxane", "Phenol", "Phenol ether", "Phenolic glycoside", "Phenoxy compound", "Polyol", "Pyran", "Secondary alcohol"]
Spectra from Phytohub
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found