3,4'-dihydroxy-trans-stilbene
Showing entry for 3,4'-dihydroxy-trans-stilbene
Identification
- PhytoHub ID
- PHUB001501
- Name
- 3,4'-dihydroxy-trans-stilbene
- Systematic Name
- 3,4'-dihydroxy-trans-stilbene
- Synonyms
- 3,4′-Dihydroxystilbene
- stilbene-3,4'-diol
- CAS Number
- 62574-04-3
- Average Mass
- 212.248
- Monoisotopic Mass
- 212.083729626
- Chemical Formula
- C14H12O2
- IUPAC Name
- 4-[(1E)-2-(3-hydroxyphenyl)ethenyl]phenol
- InChI Key
- UFGKEFGYNRJIGO-SNAWJCMRSA-N
- InChI Identifier
InChI=1S/C14H12O2/c15-13-8-6-11(7-9-13)4-5-12-2-1-3-14(16)10-12/h1-10,15-16H/b5-4+
- SMILES
OC1=CC=C(\C=C\C2=CC=CC(O)=C2)C=C1
- Structure
Structure for 3,4'-dihydroxy-trans-stilbene
Calculated Properties
- Solubility (ALOGPS)
- 4.07e-02 g/l
- LogS (ALOGPS)
- -3.72
- LogP (ALOGPS)
- 3.28
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 40.46
- Refractivity
- 65.47460000000002
- Polarizability
- 23.540391472876554
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.450093868779732
- pKa (strongest acidic)
- 8.655242168646843
- 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", "Hydrocarbon derivatives", "Organooxygen compounds", "Styrenes"]
- External Descriptor Annotations
- Not Available
- 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", "Styrene"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (105.0334912,8.607561494);(107.0491413,4.344930816);(119.0491413,3.966524166);(185.0960915,1.957802057);(195.0804414,3.379789324);(213.0910061,69.56070703) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (105.0334912,20.7911235);(107.0491413,7.969599955);(117.0334912,3.455683233);(119.0491413,9.866507373);(169.0647913,3.939613491);(171.0804414,3.816077187);(183.0804414,2.380794547);(185.0960915,2.594192425);(195.0804414,3.059046083);(213.0910061,23.32226535) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (49.00727645,5.027529677);(51.02292652,1.504108533);(63.02292652,4.54314145);(65.03857658,3.288593454);(75.02292652,4.618943665);(77.03857658,6.523949411);(79.01784114,1.445276059);(79.05422664,3.399525183);(89.03857658,3.117162813);(91.05422664,2.652610292);(101.0385766,2.578629563);(105.0334912,11.02579353);(107.0491413,5.273936616);(117.0334912,4.429898134);(119.0491413,2.897742361);(141.0334912,2.511727241);(143.0491413,2.643805371);(145.0647913,1.167193809);(155.0855268,1.216256901);(167.0491413,1.445628189);(167.0855268,2.238204641);(169.0647913,1.364767887);(171.0804414,1.478130207);(195.0804414,1.665870147);(197.0597059,1.994198589) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (93.03458836,0.1687503787);(181.0658885,0.350712317);(183.0815386,1.790798283);(185.0608031,0.2730769237);(193.0658885,1.53297861);(211.0764532,94.74728829) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (167.0502384,0.944231205);(169.0658885,1.757179042);(181.0658885,1.250887667);(183.0815386,10.16623316);(193.0658885,3.266280745);(211.0764532,75.71707093) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (63.02402368,1.986926602);(93.03458836,7.088722446);(117.0345884,3.366994746);(143.0502384,2.584855564);(153.0345884,1.654654071);(157.0658885,2.829934703);(165.0709739,2.991083558);(167.0502384,6.231503502);(169.0658885,7.048692751);(179.0502384,3.342840138);(181.0658885,6.771948422);(183.045153,1.675502294);(183.0815386,11.45477014);(185.0608031,3.221885842);(193.0658885,6.901420499);(195.045153,2.201095484);(211.0764532,9.861491346) |
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-) | 3,4'-dihydroxy-trans-stilbene | human in vitro (human) | feces, urine | gut microbiota metabolite | Not Available | Not Available | Not Available | C14H12O2 | 212.083729626 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|