Arbutin
precursor
Showing entry for Arbutin
Identification
- PhytoHub ID
- PHUB000568
- Name
- Arbutin
- Systematic Name
- Not Available
- Synonyms
- Hydroquinone-beta-D-glucopyranoside
- Quinol beta-D-glucoside
- CAS Number
- Not Available
- Average Mass
- 272.253
- Monoisotopic Mass
- 272.089602855
- Chemical Formula
- C12H16O7
- IUPAC Name
- (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol
- InChI Key
- BJRNKVDFDLYUGJ-WLEIBRHLNA-N
- InChI Identifier
InChI=1/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/s2
- SMILES
OC[C@H]1O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Structure for Arbutin
Calculated Properties
- Solubility (ALOGPS)
- 3.91e+01 g/l
- LogS (ALOGPS)
- -0.84
- LogP (ALOGPS)
- -1.36
- Hydrogen Acceptors
- 7
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 3
- Polar Surface Area
- 119.61000000000001
- Refractivity
- 62.164200000000015
- Polarizability
- 26.07955285470758
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9810923436865826
- pKa (strongest acidic)
- 9.820455894002922
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 18305
- PubChem
- 440936
- Chemistry Dashboard
- DTXSID7040152
- MetaboLights
- MTBLC18305
- FooDB (Compounds)
- FDB030911
- PeakForestCompound
- 000436
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Miscellaneous phenolic acids
Spectra from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Pear | Fruit, Pomes | Publications | Show | |
| Sweet marjoram | Herbs and Spices | Publications | Show | |
| Wheat germ | Cereals and cereal products | Publications | Show | |
| Whole wheat bread | Cereals and cereal products | Publications | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Arbutin | Hydroquinone | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | C6H6O2 | 110.036779433 | Publications | |||
| Arbutin | Hydroquinone glucuronide | human | urine | Not Available | Not Available | Not Available | Not Available | C12H14O8 | 286.068867411 | Publications | |||
| Arbutin | Hydroquinone sulfate | human | urine | Not Available | Not Available | Not Available | Not Available | C6H6O5S | 189.993594467 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|