Lunularin
Showing entry for Lunularin
Identification
- PhytoHub ID
- PHUB001500
- Name
- Lunularin
- Systematic Name
- Lunularin
- Synonyms
- 3-(4-hydroxyphenethyl)phenol
- 3,4'-dihydroxybibenzyl
- 3,4'-dihydroxydihydrostilbene
- 3,4'-ethylenebisphenol
- CAS Number
- 37116-80-6
- Average Mass
- 214.264
- Monoisotopic Mass
- 214.099379691
- Chemical Formula
- C14H14O2
- IUPAC Name
- 4-[2-(3-hydroxyphenyl)ethyl]phenol
- InChI Key
- ILEYXPCRQKRNIJ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C14H14O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-3,6-10,15-16H,4-5H2
- SMILES
OC1=CC=C(CCC2=CC=CC(O)=C2)C=C1
- Structure
Structure for Lunularin
Calculated Properties
- Solubility (ALOGPS)
- 9.67e-02 g/l
- LogS (ALOGPS)
- -3.35
- LogP (ALOGPS)
- 3.05
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 3
- Polar Surface Area
- 40.46
- Refractivity
- 64.358
- Polarizability
- 23.85303292424938
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.4426068395464995
- pKa (strongest acidic)
- 9.881328640467686
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Stilbene metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Resveratrol (trans-) | Polyphenols | Stilbenes | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Stilbenes
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Not Available
- Direct Parent Name
- Stilbenes
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Organooxygen compounds"]
- External Descriptor Annotations
- ["Bibenzyls", "Diphenyl ethers, biphenyls, dibenzyls and stilbenes", "stilbenoid"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenoid", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Stilbene"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (107.0491413,10.10619343);(109.0647913,1.116422407);(121.0647913,3.93943834);(187.1117415,1.956354547);(197.0960915,3.340559966);(215.1066561,69.31470777) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (79.05422664,1.849835863);(105.0334912,3.494499509);(107.0491413,33.86188025);(117.0334912,1.942354351);(119.0491413,2.635460098);(121.0647913,7.825002884);(171.0804414,3.053626626);(173.0960915,2.707981401);(185.0960915,1.741580773);(187.1117415,1.999858042);(197.0960915,2.367208358);(215.1066561,16.85322843) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,1.724629356);(49.00727645,4.074768096);(51.02292652,2.094083909);(63.02292652,3.645611482);(65.03857658,6.121787638);(75.02292652,4.314885128);(77.03857658,5.039328113);(79.05422664,13.5318123);(89.03857658,2.382328069);(91.05422664,3.261138826);(93.06987671,2.068010243);(101.0385766,2.024860521);(103.0542266,1.769235911);(105.0334912,3.908250255);(107.0491413,11.78061656);(117.0334912,2.995705854);(119.0491413,1.990713224);(121.0647913,1.696731737);(145.0647913,1.566340741);(157.0647913,1.389231327);(169.1011768,1.215816387);(199.075356,1.681348888) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (181.0658885,0.1694901715);(183.0815386,0.3490071234);(185.0971886,1.785361347);(187.0764532,0.2721782766);(195.0815386,1.52227119);(213.0921032,94.33204903) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (171.0815386,1.717001235);(181.0658885,1.773080623);(183.0815386,1.216565978);(185.0971886,9.925502444);(195.0815386,3.167282219);(213.0921032,73.1863298) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (63.02402368,1.870820809);(67.0189383,1.437581582);(93.03458836,6.451932455);(105.0345884,3.80449058);(107.0502384,5.824312078);(117.0345884,2.748684609);(119.0502384,2.505990624);(145.0658885,2.237177915);(155.0502384,1.862328081);(159.0815386,2.125357951);(167.0502384,1.835483806);(167.0866239,2.247266765);(169.0658885,5.000632932);(171.0815386,6.105908566);(181.0658885,4.6574467);(183.0815386,4.848034459);(185.0971886,8.532269297);(187.0764532,2.543341662);(195.0815386,4.38908301);(197.0608031,2.291008985);(213.0921032,6.822493013) |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Resveratrol (trans-) | Lunularin | human in vitro (human) rat | feces, urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C14H14O2 | 214.099379691 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|