Showing metabocard for Arbutin (HMDB0029943) (original) (raw)
Record Information
Version
5.0
Status
Expected but not Quantified
Creation Date
2012-09-11 17:33:42 UTC
Update Date
2022-03-07 02:52:22 UTC
HMDB ID
HMDB0029943
Secondary Accession Numbers
- HMDB29943
Metabolite Identification
Common Name
Arbutin
Description
Arbutin, also known as ursin or uvasol, belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Arbutin exists in all living organisms, ranging from bacteria to humans. Arbutin has been detected, but not quantified in, several different foods, such as naranjillas (Solanum quitoense), arctic blackberries (Rubus arcticus), redcurrants (Ribes rubrum), horseradish trees (Moringa oleifera), and canola. This could make arbutin a potential biomarker for the consumption of these foods. Arbutin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Arbutin.
Structure
InChI=1S/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-/m1/s1
Synonyms
| Value | Source |
|---|---|
| Hydroquinone-O-beta-D-glucopyranoside | ChEBI |
| p-Hydroxyphenyl beta-D-glucopyranoside | ChEBI |
| p-Hydroxyphenyl beta-D-glucoside | ChEBI |
| Ursin | ChEBI |
| Uvasol | ChEBI |
| Hydroquinone-O-b-D-glucopyranoside | Generator |
| Hydroquinone-O-β-D-glucopyranoside | Generator |
| p-Hydroxyphenyl b-D-glucopyranoside | Generator |
| p-Hydroxyphenyl β-D-glucopyranoside | Generator |
| p-Hydroxyphenyl b-D-glucoside | Generator |
| p-Hydroxyphenyl β-D-glucoside | Generator |
| 4-Hydroxyphenyl-b-glucopyranoside | HMDB |
| 4-Hydroxyphenyl-β-glucopyranoside | HMDB |
| 4-Hydroxyphenyl beta-D-glucopyranoside | HMDB |
| 4-Hydroxyphenyl β-D-glucopyranoside | HMDB |
| Arbutine | HMDB |
| Arbutoside | HMDB |
| Arbutyne | HMDB |
| Hydroquinone beta-D-glucopyranoside | HMDB |
| Hydroquinone glucose | HMDB |
| Hydroquinone β-D-glucopyranoside | HMDB |
| beta-Arbutin | HMDB |
| p-Arbutin | HMDB |
| Β-arbutin | HMDB |
| Arbutin | ChEBI |
Chemical Formula
C12H16O7
Average Molecular Weight
272.2512
Monoisotopic Molecular Weight
272.089602866
IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol
Traditional Name
β-arbutin
CAS Registry Number
497-76-7
SMILES
OC[C@H]1O[C@@H](OC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/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-/m1/s1
InChI Key
BJRNKVDFDLYUGJ-RMPHRYRLSA-N
Chemical Taxonomy
Description
Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
Kingdom
Super Class
Class
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Alternative Parents
- Hexoses
- O-glycosyl compounds
- 4-alkoxyphenols
- Phenoxy compounds
- Phenol ethers
- 1-hydroxy-2-unsubstituted benzenoids
- Oxanes
- Secondary alcohols
- Polyols
- Oxacyclic compounds
- Acetals
- Primary alcohols
- Hydrocarbon derivatives
Substituents
- Phenolic glycoside
- Hexose monosaccharide
- O-glycosyl compound
- 4-alkoxyphenol
- Phenoxy compound
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Monosaccharide
- Benzenoid
- Oxane
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Alcohol
- Primary alcohol
- Hydrocarbon derivative
- Aromatic heteromonocyclic compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
- beta-D-glucoside (CHEBI:18305 )
- monosaccharide derivative (CHEBI:18305 )
Ontology
Not Available
Not Available
Physical Properties
State
Solid
Experimental Molecular Properties
| Property | Value | Reference |
|---|---|---|
| Melting Point | 142 - 143 °C | Not Available |
| Boiling Point | 561.00 to 562.00 °C. @ 760.00 mm Hg (est) | The Good Scents Company Information System |
| Water Solubility | 959100 mg/L @ 25 °C (est) | The Good Scents Company Information System |
| LogP | -1.35 | Not Available |
Experimental Chromatographic Properties
Not Available
Predicted Molecular Properties
| Property | Value | Source |
|---|---|---|
| Water Solubility | 39.1 g/L | ALOGPS |
| logP | -1.4 | ALOGPS |
| logP | -0.9 | ChemAxon |
| logS | -0.84 | ALOGPS |
| pKa (Strongest Acidic) | 9.82 | ChemAxon |
| pKa (Strongest Basic) | -3 | ChemAxon |
| Physiological Charge | 0 | ChemAxon |
| Hydrogen Acceptor Count | 7 | ChemAxon |
| Hydrogen Donor Count | 5 | ChemAxon |
| Polar Surface Area | 119.61 Ų | ChemAxon |
| Rotatable Bond Count | 3 | ChemAxon |
| Refractivity | 62.16 m³·mol⁻¹ | ChemAxon |
| Polarizability | 25.88 ų | ChemAxon |
| Number of Rings | 2 | ChemAxon |
| Bioavailability | Yes | ChemAxon |
| Rule of Five | Yes | ChemAxon |
| Ghose Filter | No | ChemAxon |
| Veber's Rule | No | ChemAxon |
| MDDR-like Rule | No | ChemAxon |
Predicted Chromatographic Properties
Predicted Collision Cross Sections
| Predictor | Adduct Type | CCS Value (Å2) | Reference |
|---|---|---|---|
| DeepCCS | [M+H]+ | 161.232 | 30932474 |
| DeepCCS | [M-H]- | 158.837 | 30932474 |
| DeepCCS | [M-2H]- | 193.326 | 30932474 |
| DeepCCS | [M+Na]+ | 167.941 | 30932474 |
| AllCCS | [M+H]+ | 163.1 | 32859911 |
| AllCCS | [M+H-H2O]+ | 159.6 | 32859911 |
| AllCCS | [M+NH4]+ | 166.3 | 32859911 |
| AllCCS | [M+Na]+ | 167.2 | 32859911 |
| AllCCS | [M-H]- | 160.3 | 32859911 |
| AllCCS | [M+Na-2H]- | 160.2 | 32859911 |
| AllCCS | [M+HCOO]- | 160.3 | 32859911 |
Predicted Kovats Retention Indices
Underivatized
| Metabolite | SMILES | Kovats RI Value | Column Type | Reference |
|---|---|---|---|---|
| Arbutin | OC[C@H]1OC@@HC@HC@@H[C@@H]1O | 4307.3 | Standard polar | 33892256 |
| Arbutin | OC[C@H]1OC@@HC@HC@@H[C@@H]1O | 2766.0 | Standard non polar | 33892256 |
| Arbutin | OC[C@H]1OC@@HC@HC@@H[C@@H]1O | 2574.4 | Semi standard non polar | 33892256 |
Derivatized
| Derivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
|---|---|---|---|---|
| Arbutin,1TMS,isomer #1 | CSi(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1O | 2474.9 | Semi standard non polar | 33892256 |
| Arbutin,1TMS,isomer #2 | CSi(C)OC1=CC=C(O[C@@H]2OC@HC@@HC@H[C@H]2O)C=C1 | 2458.4 | Semi standard non polar | 33892256 |
| Arbutin,1TMS,isomer #3 | CSi(C)O[C@H]1C@HOC@HC@@H[C@@H]1O | 2451.1 | Semi standard non polar | 33892256 |
| Arbutin,1TMS,isomer #4 | CSi(C)O[C@@H]1C@@HC@HOC@H[C@H]1O | 2453.1 | Semi standard non polar | 33892256 |
| Arbutin,1TMS,isomer #5 | CSi(C)O[C@@H]1C@@HOC@@HC@H[C@H]1O | 2453.6 | Semi standard non polar | 33892256 |
| Arbutin,2TMS,isomer #1 | CSi(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1O | 2462.3 | Semi standard non polar | 33892256 |
| Arbutin,2TMS,isomer #10 | CSi(C)O[C@@H]1C@@HOC@@HC@H[C@H]1OSi(C)C | 2407.6 | Semi standard non polar | 33892256 |
| Arbutin,2TMS,isomer #2 | CSi(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1O | 2427.3 | Semi standard non polar | 33892256 |
| Arbutin,2TMS,isomer #3 | CSi(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1O | 2434.3 | Semi standard non polar | 33892256 |
| Arbutin,2TMS,isomer #4 | CSi(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1OSi(C)C | 2438.8 | Semi standard non polar | 33892256 |
| Arbutin,2TMS,isomer #5 | CSi(C)OC1=CC=C(O[C@@H]2OC@HC@@HC@H[C@H]2O)C=C1 | 2452.2 | Semi standard non polar | 33892256 |
| Arbutin,2TMS,isomer #6 | CSi(C)OC1=CC=C(O[C@@H]2OC@HC@@HC@H[C@H]2O)C=C1 | 2434.9 | Semi standard non polar | 33892256 |
| Arbutin,2TMS,isomer #7 | CSi(C)OC1=CC=C(O[C@@H]2OC@HC@@HC@H[C@H]2OSi(C)C)C=C1 | 2441.8 | Semi standard non polar | 33892256 |
| Arbutin,2TMS,isomer #8 | CSi(C)O[C@H]1C@HC@@HC@HO[C@@H]1CO | 2407.7 | Semi standard non polar | 33892256 |
| Arbutin,2TMS,isomer #9 | CSi(C)O[C@@H]1C@@HC@HOC@H[C@H]1O | 2421.3 | Semi standard non polar | 33892256 |
| Arbutin,3TMS,isomer #1 | CSi(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1O | 2448.1 | Semi standard non polar | 33892256 |
| Arbutin,3TMS,isomer #10 | CSi(C)O[C@@H]1C@@HC@HOC@H[C@H]1OSi(C)C | 2404.2 | Semi standard non polar | 33892256 |
| Arbutin,3TMS,isomer #2 | CSi(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1O | 2452.6 | Semi standard non polar | 33892256 |
| Arbutin,3TMS,isomer #3 | CSi(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1OSi(C)C | 2452.2 | Semi standard non polar | 33892256 |
| Arbutin,3TMS,isomer #4 | CSi(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1O | 2420.0 | Semi standard non polar | 33892256 |
| Arbutin,3TMS,isomer #5 | CSi(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1OSi(C)C | 2446.3 | Semi standard non polar | 33892256 |
| Arbutin,3TMS,isomer #6 | CSi(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1OSi(C)C | 2411.5 | Semi standard non polar | 33892256 |
| Arbutin,3TMS,isomer #7 | CSi(C)OC1=CC=C(O[C@@H]2OC@HC@@HC@H[C@H]2O)C=C1 | 2441.8 | Semi standard non polar | 33892256 |
| Arbutin,3TMS,isomer #8 | CSi(C)OC1=CC=C(O[C@@H]2OC@HC@@HC@H[C@H]2OSi(C)C)C=C1 | 2448.0 | Semi standard non polar | 33892256 |
| Arbutin,3TMS,isomer #9 | CSi(C)OC1=CC=C(O[C@@H]2OC@HC@@HC@H[C@H]2OSi(C)C)C=C1 | 2453.1 | Semi standard non polar | 33892256 |
| Arbutin,4TMS,isomer #1 | CSi(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1O | 2488.0 | Semi standard non polar | 33892256 |
| Arbutin,4TMS,isomer #2 | CSi(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1OSi(C)C | 2493.3 | Semi standard non polar | 33892256 |
| Arbutin,4TMS,isomer #3 | CSi(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1OSi(C)C | 2477.1 | Semi standard non polar | 33892256 |
| Arbutin,4TMS,isomer #4 | CSi(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1OSi(C)C | 2465.9 | Semi standard non polar | 33892256 |
| Arbutin,4TMS,isomer #5 | CSi(C)OC1=CC=C(O[C@@H]2OC@HC@@HC@H[C@H]2OSi(C)C)C=C1 | 2482.7 | Semi standard non polar | 33892256 |
| Arbutin,5TMS,isomer #1 | CSi(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1OSi(C)C | 2531.6 | Semi standard non polar | 33892256 |
| Arbutin,1TBDMS,isomer #1 | CC(C)(C)Si(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1O | 2712.6 | Semi standard non polar | 33892256 |
| Arbutin,1TBDMS,isomer #2 | CC(C)(C)Si(C)OC1=CC=C(O[C@@H]2OC@HC@@HC@H[C@H]2O)C=C1 | 2711.1 | Semi standard non polar | 33892256 |
| Arbutin,1TBDMS,isomer #3 | CC(C)(C)Si(C)O[C@H]1C@HOC@HC@@H[C@@H]1O | 2711.3 | Semi standard non polar | 33892256 |
| Arbutin,1TBDMS,isomer #4 | CC(C)(C)Si(C)O[C@@H]1C@@HC@HOC@H[C@H]1O | 2703.5 | Semi standard non polar | 33892256 |
| Arbutin,1TBDMS,isomer #5 | CC(C)(C)Si(C)O[C@@H]1C@@HOC@@HC@H[C@H]1O | 2712.9 | Semi standard non polar | 33892256 |
| Arbutin,2TBDMS,isomer #1 | CC(C)(C)Si(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1O | 2964.8 | Semi standard non polar | 33892256 |
| Arbutin,2TBDMS,isomer #10 | CC(C)(C)Si(C)O[C@@H]1C@@HOC@@HC@H[C@H]1OSi(C)C(C)(C)C | 2925.6 | Semi standard non polar | 33892256 |
| Arbutin,2TBDMS,isomer #2 | CC(C)(C)Si(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1O | 2910.6 | Semi standard non polar | 33892256 |
| Arbutin,2TBDMS,isomer #3 | CC(C)(C)Si(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1O | 2908.5 | Semi standard non polar | 33892256 |
| Arbutin,2TBDMS,isomer #4 | CC(C)(C)Si(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1OSi(C)C(C)(C)C | 2915.6 | Semi standard non polar | 33892256 |
| Arbutin,2TBDMS,isomer #5 | CC(C)(C)Si(C)OC1=CC=C(O[C@@H]2OC@HC@@HC@H[C@H]2O)C=C1 | 2965.0 | Semi standard non polar | 33892256 |
| Arbutin,2TBDMS,isomer #6 | CC(C)(C)Si(C)OC1=CC=C(O[C@@H]2OC@HC@@HC@H[C@H]2O)C=C1 | 2967.8 | Semi standard non polar | 33892256 |
| Arbutin,2TBDMS,isomer #7 | CC(C)(C)Si(C)OC1=CC=C(O[C@@H]2OC@HC@@HC@H[C@H]2OSi(C)C(C)(C)C)C=C1 | 2962.4 | Semi standard non polar | 33892256 |
| Arbutin,2TBDMS,isomer #8 | CC(C)(C)Si(C)O[C@H]1C@HC@@HC@HO[C@@H]1CO | 2923.9 | Semi standard non polar | 33892256 |
| Arbutin,2TBDMS,isomer #9 | CC(C)(C)Si(C)O[C@@H]1C@@HC@HOC@H[C@H]1O | 2936.1 | Semi standard non polar | 33892256 |
| Arbutin,3TBDMS,isomer #1 | CC(C)(C)Si(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1O | 3194.9 | Semi standard non polar | 33892256 |
| Arbutin,3TBDMS,isomer #10 | CC(C)(C)Si(C)O[C@@H]1C@@HC@HOC@H[C@H]1OSi(C)C(C)(C)C | 3148.3 | Semi standard non polar | 33892256 |
| Arbutin,3TBDMS,isomer #2 | CC(C)(C)Si(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1O | 3203.1 | Semi standard non polar | 33892256 |
| Arbutin,3TBDMS,isomer #3 | CC(C)(C)Si(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1OSi(C)C(C)(C)C | 3199.2 | Semi standard non polar | 33892256 |
| Arbutin,3TBDMS,isomer #4 | CC(C)(C)Si(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1O | 3133.3 | Semi standard non polar | 33892256 |
| Arbutin,3TBDMS,isomer #5 | CC(C)(C)Si(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1OSi(C)C(C)(C)C | 3164.0 | Semi standard non polar | 33892256 |
| Arbutin,3TBDMS,isomer #6 | CC(C)(C)Si(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1OSi(C)C(C)(C)C | 3136.2 | Semi standard non polar | 33892256 |
| Arbutin,3TBDMS,isomer #7 | CC(C)(C)Si(C)OC1=CC=C(O[C@@H]2OC@HC@@HC@H[C@H]2O)C=C1 | 3207.1 | Semi standard non polar | 33892256 |
| Arbutin,3TBDMS,isomer #8 | CC(C)(C)Si(C)OC1=CC=C(O[C@@H]2OC@HC@@HC@H[C@H]2OSi(C)C(C)(C)C)C=C1 | 3212.9 | Semi standard non polar | 33892256 |
| Arbutin,3TBDMS,isomer #9 | CC(C)(C)Si(C)OC1=CC=C(O[C@@H]2OC@HC@@HC@H[C@H]2OSi(C)C(C)(C)C)C=C1 | 3214.0 | Semi standard non polar | 33892256 |
| Arbutin,4TBDMS,isomer #1 | CC(C)(C)Si(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1O | 3378.3 | Semi standard non polar | 33892256 |
| Arbutin,4TBDMS,isomer #2 | CC(C)(C)Si(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1OSi(C)C(C)(C)C | 3404.2 | Semi standard non polar | 33892256 |
| Arbutin,4TBDMS,isomer #3 | CC(C)(C)Si(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1OSi(C)C(C)(C)C | 3378.4 | Semi standard non polar | 33892256 |
| Arbutin,4TBDMS,isomer #4 | CC(C)(C)Si(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1OSi(C)C(C)(C)C | 3362.2 | Semi standard non polar | 33892256 |
| Arbutin,4TBDMS,isomer #5 | CC(C)(C)Si(C)OC1=CC=C(O[C@@H]2OC@HC@@HC@H[C@H]2OSi(C)C(C)(C)C)C=C1 | 3374.2 | Semi standard non polar | 33892256 |
| Arbutin,5TBDMS,isomer #1 | CC(C)(C)Si(C)OC[C@H]1OC@@HC@HC@@H[C@@H]1OSi(C)C(C)(C)C | 3577.6 | Semi standard non polar | 33892256 |
Spectra
GC-MS Spectra
| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
|---|---|---|---|---|---|
| Experimental GC-MS | GC-MS Spectrum - Arbutin GC-MS (5 TMS) | splash10-0uxr-1971000000-e8260464bad4d4a7fa0c | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum |
| Experimental GC-MS | GC-MS Spectrum - Arbutin GC-EI-TOF (Non-derivatized) | splash10-0uxs-0940000000-9984522469f86670798f | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum |
| Predicted GC-MS | Predicted GC-MS Spectrum - Arbutin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0r00-9750000000-b52a5d3b5fb7e98f0009 | 2017-07-27 | Wishart Lab | View Spectrum |
| Predicted GC-MS | Predicted GC-MS Spectrum - Arbutin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
| Predicted GC-MS | Predicted GC-MS Spectrum - Arbutin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS Spectra
| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
|---|---|---|---|---|---|
| Experimental LC-MS/MS | LC-MS/MS Spectrum - Arbutin DI-ESI-qTof , Positive-QTOF | splash10-0002-0090000000-a7028a3a9618849334b7 | 2017-09-14 | HMDB team, MONA | View Spectrum |
| Experimental LC-MS/MS | LC-MS/MS Spectrum - Arbutin Linear Ion Trap , negative-QTOF | splash10-0229-0920000000-532b692f9942a62cc7c8 | 2017-09-14 | HMDB team, MONA | View Spectrum |
| Experimental LC-MS/MS | LC-MS/MS Spectrum - Arbutin Linear Ion Trap , negative-QTOF | splash10-0229-0910000000-1cb0580496288b7004fc | 2017-09-14 | HMDB team, MONA | View Spectrum |
| Experimental LC-MS/MS | LC-MS/MS Spectrum - Arbutin Linear Ion Trap , positive-QTOF | splash10-001i-0950000000-4bafd0325d0163331c0a | 2017-09-14 | HMDB team, MONA | View Spectrum |
| Experimental LC-MS/MS | LC-MS/MS Spectrum - Arbutin Linear Ion Trap , positive-QTOF | splash10-001i-0950000000-ffffdfe1cd448f0ea135 | 2017-09-14 | HMDB team, MONA | View Spectrum |
| Experimental LC-MS/MS | LC-MS/MS Spectrum - Arbutin Linear Ion Trap , positive-QTOF | splash10-016r-0290000000-0ebc801fded534434aa5 | 2017-09-14 | HMDB team, MONA | View Spectrum |
| Experimental LC-MS/MS | LC-MS/MS Spectrum - Arbutin Linear Ion Trap , positive-QTOF | splash10-016r-0390000000-5831b5a141106482d24d | 2017-09-14 | HMDB team, MONA | View Spectrum |
| Experimental LC-MS/MS | LC-MS/MS Spectrum - Arbutin 75V, Negative-QTOF | splash10-0a4i-0900000000-e517344bdabb66a133e9 | 2021-09-20 | HMDB team, MONA | View Spectrum |
| Experimental LC-MS/MS | LC-MS/MS Spectrum - Arbutin 60V, Negative-QTOF | splash10-0a4i-0900000000-315daa57d6f694ca71fb | 2021-09-20 | HMDB team, MONA | View Spectrum |
| Experimental LC-MS/MS | LC-MS/MS Spectrum - Arbutin 30V, Negative-QTOF | splash10-0a4i-1900000000-df811a65eba1be7fd68d | 2021-09-20 | HMDB team, MONA | View Spectrum |
| Experimental LC-MS/MS | LC-MS/MS Spectrum - Arbutin 45V, Negative-QTOF | splash10-0a4i-0900000000-4efe3ed1e7614387deb4 | 2021-09-20 | HMDB team, MONA | View Spectrum |
| Experimental LC-MS/MS | LC-MS/MS Spectrum - Arbutin 90V, Positive-QTOF | splash10-014i-9000000000-6f8b05f1e0b20e00a25f | 2021-09-20 | HMDB team, MONA | View Spectrum |
| Experimental LC-MS/MS | LC-MS/MS Spectrum - Arbutin 75V, Positive-QTOF | splash10-014i-9100000000-7092290163d035871936 | 2021-09-20 | HMDB team, MONA | View Spectrum |
| Experimental LC-MS/MS | LC-MS/MS Spectrum - Arbutin 35V, Negative-QTOF | splash10-0a4i-0900000000-a0b2ea306ed135900292 | 2021-09-20 | HMDB team, MONA | View Spectrum |
| Experimental LC-MS/MS | LC-MS/MS Spectrum - Arbutin 15V, Negative-QTOF | splash10-0a4i-1900000000-26385cb99dd5b38d4f3c | 2021-09-20 | HMDB team, MONA | View Spectrum |
| Experimental LC-MS/MS | LC-MS/MS Spectrum - Arbutin 90V, Negative-QTOF | splash10-0a4i-0900000000-0a4c12f1e9730c4685ea | 2021-09-20 | HMDB team, MONA | View Spectrum |
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Arbutin 10V, Positive-QTOF | splash10-03k9-0970000000-e87519bd2c30ca193e5e | 2016-08-03 | Wishart Lab | View Spectrum |
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Arbutin 20V, Positive-QTOF | splash10-03di-1900000000-f812a22889a4e7871758 | 2016-08-03 | Wishart Lab | View Spectrum |
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Arbutin 40V, Positive-QTOF | splash10-03e9-9600000000-9a8f2b8fb568a07413b4 | 2016-08-03 | Wishart Lab | View Spectrum |
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Arbutin 10V, Negative-QTOF | splash10-05fr-1890000000-cb67c77a9f0c57c986bd | 2016-08-03 | Wishart Lab | View Spectrum |
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Arbutin 20V, Negative-QTOF | splash10-0a4i-1910000000-52b74ad8f6f3181df26d | 2016-08-03 | Wishart Lab | View Spectrum |
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Arbutin 40V, Negative-QTOF | splash10-0a4i-5900000000-45bf1851196d0254c239 | 2016-08-03 | Wishart Lab | View Spectrum |
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Arbutin 10V, Negative-QTOF | splash10-0ab9-0950000000-597b2277ebb9d13fbb41 | 2021-09-22 | Wishart Lab | View Spectrum |
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Arbutin 20V, Negative-QTOF | splash10-0ab9-4940000000-6a46c2768079c1935cb9 | 2021-09-22 | Wishart Lab | View Spectrum |
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Arbutin 40V, Negative-QTOF | splash10-0a4i-7900000000-56f28af9a02294ffb2fa | 2021-09-22 | Wishart Lab | View Spectrum |
NMR Spectra
| Spectrum Type | Description | Deposition Date | Source | View |
|---|---|---|---|---|
| Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
| Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
| Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
| Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
| Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
| Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
| Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
| Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
| Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
| Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
| Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
| Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
| Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
| Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
| Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
| Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
| Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
| Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
| Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
| Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
Biological Properties
Cellular Locations
- Cytoplasm
- Extracellular
Biospecimen Locations
Not Available
Tissue Locations
Not Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References
None
Associated OMIM IDs
None
External Links
DrugBank ID
Phenol Explorer Compound ID
Not Available
FooDB ID
KNApSAcK ID
Chemspider ID
KEGG Compound ID
BioCyc ID
HYDROQUINONE-O-BETA-D-GLUCOPYRANOSIDE
BiGG ID
Not Available
Wikipedia Link
METLIN ID
Not Available
PubChem Compound
PDB ID
Not Available
ChEBI ID
Food Biomarker Ontology
Not Available
VMH ID
MarkerDB ID
Not Available
Good Scents ID
References
Synthesis Reference
Not Available
Material Safety Data Sheet (MSDS)
General References
- Siegers C, Bodinet C, Ali SS, Siegers CP: Bacterial deconjugation of arbutin by Escherichia coli. Phytomedicine. 2003;10 Suppl 4:58-60. [PubMed:12807345 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .