Sinapic acid O-glucuronide
Showing entry for Sinapic acid O-glucuronide
Identification
- PhytoHub ID
- PHUB001430
- Name
- Sinapic acid O-glucuronide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 400.336
- Monoisotopic Mass
- 400.100561464
- Chemical Formula
- C17H20O11
- IUPAC Name
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid
- InChI Key
- YAIVMBWMHPRYKU-VKAIBYOUSA-N
- InChI Identifier
InChI=1S/C17H20O11/c1-25-8-5-7(6-9(26-2)11(8)19)3-4-10(18)27-17-14(22)12(20)13(21)15(28-17)16(23)24/h3-6,12-15,17,19-22H,1-2H3,(H,23,24)/b4-3+/t12-,13-,14+,15-,17+/m0/s1
- SMILES
COC1=CC(\C=C\C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=CC(OC)=C1O
- Structure
Structure for Sinapic acid O-glucuronide
Calculated Properties
- Solubility (ALOGPS)
- 3.41e+00 g/l
- LogS (ALOGPS)
- -2.07
- LogP (ALOGPS)
- -0.01
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 7
- Polar Surface Area
- 172.21
- Refractivity
- 90.26580000000001
- Polarizability
- 38.37584970987436
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6869063364521284
- pKa (strongest acidic)
- 3.1420615446523024
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 89614
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 | |
|---|---|---|---|---|
| Sinapic acid | Polyphenols | Phenolic acids | Hydroxycinnamic acids | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Sinapic acid | American cranberry | Fruit, Berries | Publications | Show | |
| Sinapic acid | Beer | Beverages, Alcoholic | Publications | Show | |
| Sinapic acid | Cranberry | Fruit, Berries | Show | ||
| Sinapic acid | Olive, black | Fruit, Drupes | Publications | Show | |
| Sinapic acid | Olive, green | Fruit, Drupes | Publications | Show | |
| Sinapic acid | Orange juice | Beverages, Non-alcoholic | Publications | Show | |
| Sinapic acid | Rapeseed | Oilseed crops | Publications | Show | |
| Sinapic acid | Vinegar | Condiments and seasonings | Show | ||
| Sinapic acid | White wine | Beverages, Alcoholic | 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 |
|---|
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|