Syringic acid-4-O-glucuronide
Showing entry for Syringic acid-4-O-glucuronide
Identification
- PhytoHub ID
- PHUB001443
- Name
- Syringic acid-4-O-glucuronide
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 374.298
- Monoisotopic Mass
- 374.0849114
- Chemical Formula
- C15H18O11
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-[(4-carboxy-2,6-dimethoxyphenylidene)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- InChI Key
- WOGNQDHJFYPQMD-YGMDGNCASA-N
- InChI Identifier
InChI=1S/C15H18O11/c1-23-6-3-5(13(19)20)4-7(24-2)11(6)25-15-10(18)8(16)9(17)12(26-15)14(21)22/h3-4,8-10,12,15-18H,1-2H3,(H,19,20)(H,21,22)/t8-,9-,10+,12-,15+/m0/s1
- SMILES
[H][[email protected]@]1(OC2=C(OC)C=C(C=C2OC)C(O)=O)O[[email protected]]([H])(C(O)=O)[[email protected]@]([H])(O)[[email protected]]([H])(O)[[email protected]@]1([H])O
- Structure
Structure for Syringic acid-4-O-glucuronide
Calculated Properties
- Solubility (ALOGPS)
- 8.39e+00 g/l
- LogS (ALOGPS)
- -1.65
- LogP (ALOGPS)
- -0.63
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 6
- Polar Surface Area
- 172.20999999999995
- Refractivity
- 80.2333
- Polarizability
- 34.04854758706102
- Formal Charge
- 0
- Physiological Charge
- -2
- pKa (strongest basic)
- -3.686829199484389
- pKa (strongest acidic)
- 2.858659877208506
- Number of Rings
- 2
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
Taxonomy of its Precursor(s)
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Malvidin-3-O-glucoside | Polyphenols | Flavonoids | Anthocyanins | Show Precursor |
Spectra
No spectra information available
Food Sources
| Precursor | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Malvidin-3-O-glucoside | Blueberry | Fruit, Berries | Show | ||
| Malvidin-3-O-glucoside | Grapes | Fruit, Berries | Show | ||
| Malvidin-3-O-glucoside | Red raspberry | Fruit, Berries | Show | ||
| Malvidin-3-O-glucoside | Red wine | Beverages, Alcoholic | Show | ||
| Malvidin-3-O-glucoside | White wine | Beverages, Alcoholic | Show |
Metabolism
| Precursor | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Malvidin-3-O-glucoside | Syringic acid-4-O-glucuronide | Not Available | Not Available | host metabolism | Not Available | Not Available | C15H18O11 | 374.0849114 |
Inter-Individual Variations Metabolism
No inter-individual variations available