4-Hydroxybenzoic acid 4-O-glucoside
precursor
Showing entry for 4-Hydroxybenzoic acid 4-O-glucoside
Identification
- PhytoHub ID
- PHUB000296
- Name
- 4-Hydroxybenzoic acid 4-O-glucoside
- Systematic Name
- Not Available
- Synonyms
- p-hydroxybenzoic acid-O-glucoside
- CAS Number
- Not Available
- Average Mass
- 300.263
- Monoisotopic Mass
- 300.084517475
- Chemical Formula
- C13H16O8
- IUPAC Name
- 4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzoic acid
- InChI Key
- XSSDYIMYZONMBL-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)
- SMILES
OCC1OC(OC2=CC=C(C=C2)C(O)=O)C(O)C(O)C1O
- Structure
Structure for 4-Hydroxybenzoic acid 4-O-glucoside
Calculated Properties
- Solubility (ALOGPS)
- 1.52e+01 g/l
- LogS (ALOGPS)
- -1.30
- LogP (ALOGPS)
- -0.99
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 4
- Polar Surface Area
- 136.68
- Refractivity
- 67.4395
- Polarizability
- 28.242438470480426
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.981092343686506
- pKa (strongest acidic)
- 4.319042228061938
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (89.02477,0.31731732);(119.02799,0.34934935);(124.02007,0.36536537);(136.0183,0.46046046);(137.02052,0.63463463);(168.00471,0.79379379);(179.03731,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (89.02477,0.31746032);(119.02799,0.34920635);(124.02007,0.36507937);(136.0183,0.46031746);(137.02052,0.63492063);(168.00471,0.79365079);(179.03731,1.0) | |
| LC-MS/MS | LC-ESI-QTOF | Negative | low | View Spectrum | (89.025,0.317);(119.028,0.349);(124.02,0.365);(136.018,0.46);(137.021,0.635);(168.005,0.794);(179.037,1.0) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Anise | Herbs and Spices | Publications | Show | |
| Blackberry | Fruit, Berries | Publications | Show | |
| Caraway | Herbs and Spices | Publications | Show | |
| Coriander | Herbs and Spices | Publications | Show | |
| Fennel | Herbs and Spices | Publications | Show | |
| Red raspberry | Fruit, Berries | Publications | Show | |
| Star anise | Herbs and Spices | Publications | Show | |
| Strawberry | Fruit, Berries | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available