Dihydro-piceatannol
precursor
Showing entry for Dihydro-piceatannol
Identification
- PhytoHub ID
- PHUB001561
- Name
- Dihydro-piceatannol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 246.262
- Monoisotopic Mass
- 246.089208931
- Chemical Formula
- C14H14O4
- IUPAC Name
- 4-[2-(3,5-dihydroxyphenyl)ethyl]benzene-1,2-diol
- InChI Key
- KTLRRKBJXAJHJD-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C14H14O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h3-8,15-18H,1-2H2
- SMILES
OC1=CC(CCC2=CC(O)=C(O)C=C2)=CC(O)=C1
- Structure
Structure for Dihydro-piceatannol
Calculated Properties
- Solubility (ALOGPS)
- 1.34e-01 g/l
- LogS (ALOGPS)
- -3.26
- LogP (ALOGPS)
- 1.94
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 3
- Polar Surface Area
- 80.92
- Refractivity
- 68.31980000000001
- Polarizability
- 25.747232507871676
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.665352787509908
- pKa (strongest acidic)
- 9.119767628149397
- 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 Food Phytochemical
- Family
- Polyphenols
- Class
- Stilbenes
- Sub-class
- Not Available
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", "Catechols", "Hydrocarbon derivatives", "Organooxygen compounds", "Resorcinols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzenoid", "Catechol", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Resorcinol", "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 | (109.0284058,1.801795934);(123.0440559,9.93084559);(137.0597059,3.903530088);(219.1015708,1.935580037);(229.0859207,3.068573503);(247.0964854,67.71828505) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (93.0334912,1.944504561);(95.04914126,2.808996171);(109.0284058,2.143528553);(111.0440559,1.77049147);(121.0284058,2.982824527);(123.0440559,30.30183805);(125.0597059,1.350600625);(133.0284058,1.81891483);(135.0440559,2.502238662);(137.0597059,7.167946313);(163.075356,2.09008904);(217.0859207,3.50069257);(219.1015708,3.572917128);(229.0859207,1.66055588);(247.0964854,15.12297535) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,1.216060502);(49.00727645,4.376197592);(51.02292652,3.145302996);(65.03857658,4.335325098);(67.05422664,2.169625305);(75.02292652,2.677548659);(77.03857658,1.157284458);(81.0334912,3.71900075);(91.01784114,1.169233392);(93.0334912,3.645301307);(95.04914126,2.601556601);(105.0334912,1.696320785);(107.0491413,1.419141789);(109.0284058,2.16612666);(109.0647913,1.354171735);(111.0440559,1.56374375);(117.0334912,1.295106138);(121.0284058,2.54893201);(123.0440559,15.40771595);(125.0597059,1.11506647);(133.0284058,2.454520977);(135.0440559,1.699209974);(137.0597059,2.25987121);(147.0440559,1.578769425);(161.0597059,2.437320711);(173.0597059,1.393920501);(177.0910061,1.713920663);(201.0546206,1.118291471);(201.0910061,2.232621053);(215.0702706,1.150757987);(229.0859207,1.065760132) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (175.0764532,0.5338673203);(203.0713678,0.5516222661);(215.0713678,0.4745041274);(217.0870179,1.454908698);(227.0713678,1.531105683);(245.0819325,92.45478778) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (175.0764532,2.578429619);(187.0764532,2.36567511);(203.0713678,3.850744949);(217.0870179,9.018848193);(227.0713678,3.128542175);(245.0819325,60.7856978) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00328823,3.731808865);(109.029503,5.253287063);(121.029503,2.111585267);(123.045153,2.578183091);(135.045153,1.551900886);(171.045153,3.031386889);(173.0608031,3.242559032);(175.0764532,8.011777693);(185.0608031,2.238727006);(187.0764532,3.998695602);(189.0921032,3.632821112);(199.0400677,1.759760333);(199.0764532,7.391447849);(201.0557177,5.514592061);(203.0713678,3.697271466);(213.0557177,1.684431522);(215.0713678,3.035764884);(217.0870179,8.873731046);(227.0713678,5.420994702);(229.0506323,1.543906451);(245.0819325,2.252609865) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Red wine | Beverages, Alcoholic | Publications | Show | |
| White wine | Beverages, Alcoholic | 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