precursor

Showing entry for Piceatannol (cis-)

Identification

PhytoHub ID
PHUB000337
Name
Piceatannol (cis-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
244.246
Monoisotopic Mass
244.073558866
Chemical Formula
C14H12O4
IUPAC Name
4-[(1Z)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol
InChI Key
CDRPUGZCRXZLFL-UPHRSURJSA-N
InChI Identifier
InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1-
SMILES
[H]\C(=C(/[H])C1=CC(O)=CC(O)=C1)C1=CC=C(O)C(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.70e-02 g/l
LogS (ALOGPS)
-3.40
LogP (ALOGPS)
2.12
Hydrogen Acceptors
4
Hydrogen Donors
4
Rotatable Bond Count
2
Polar Surface Area
80.92
Refractivity
69.43640000000002
Polarizability
24.30150905058958
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.67802613894337
pKa (strongest acidic)
8.905793112852761
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

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", "Catechols", "Hydrocarbon derivatives", "Organooxygen compounds", "Resorcinols", "Styrenes"]
External Descriptor Annotations
["polyphenol", "stilbenol"]
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", "Styrene"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(108.020578,2.224725737);(109.0284026,2.481254297);(110.0362272,5.007598892);(111.0440518,2.429558474);(121.0284026,3.023336925);(122.0362272,2.734552933);(123.0440518,4.394910064);(158.0362272,1.898021171);(170.0362272,1.787387004);(171.0440518,3.431487209);(172.0518764,1.891892853);(173.059701,4.467244427);(174.0675256,1.650476895);(198.0311413,1.797085879);(199.0389659,1.722543463);(200.0467905,2.557395612);(202.0624397,1.862405621);(212.0467905,1.689760656);(213.0546151,1.872425701);(214.0624397,2.21840131);(215.0702643,2.891547359);(216.0780889,2.192791423);(226.0624397,3.312542143);(227.0702643,2.085380429);(228.0417046,1.867028327);(229.0495292,2.654711293);(242.0573538,1.754950625);(243.0651784,12.76910444);(244.0685721,2.041328985);(244.073003,14.90338837);(245.0763994,2.384761478)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(55.01838972,0.0634790449);(57.03403978,0.0915711447);(71.01330434,0.0632087492);(97.0289544,0.0526928872);(109.0289544,2.082625406);(111.0446045,1.787477715);(113.0602545,0.0586072335);(133.0289544,0.637156207);(135.0446045,4.4959983);(137.0602545,0.7018776889);(149.0602545,0.2823956881);(157.0289544,0.1790248246);(159.0446045,0.3140370303);(161.0602545,0.3053834936);(173.0602545,0.0729633593);(175.0759046,0.130419493);(177.0915547,0.0561988637);(185.0602545,0.1402712696);(187.0395191,0.0540762239);(187.0759046,0.05190735);(189.0551691,0.0622295401);(191.0708192,0.0915711447);(199.0395191,0.2005373644);(201.0551691,0.3238558977);(203.0708192,0.2974676886);(209.0602545,0.0397967085);(213.0551691,0.4633229864);(215.0708192,0.7675756549);(227.0708192,3.482698304);(229.0500838,0.8903487338);(245.0813839,81.759224)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(45.03403978,0.3147663978);(51.0234751,0.5248569062);(79.01838972,0.5098300528);(93.03403978,0.3253789674);(105.0340398,0.4568383576);(109.0289544,4.817063903);(111.0446045,3.08290391);(113.0602545,0.3060174099);(117.0340398,0.3176166582);(133.0289544,2.447519122);(135.0446045,14.87539571);(137.0602545,0.7573587424);(149.0602545,0.4661505536);(157.0289544,1.10059048);(159.0446045,3.452098724);(161.0602545,3.814999173);(163.0759046,0.9329259708);(173.0602545,0.9994465119);(185.0602545,1.274353832);(187.0395191,0.3407698834);(187.0759046,0.7659347496);(189.0915547,0.9230108658);(197.0602545,0.5416002004);(199.0395191,0.6390484908);(201.0551691,1.819145894);(203.0708192,1.307140767);(213.0551691,1.501139127);(215.0708192,7.37846912);(227.0708192,3.578601319);(229.0500838,0.8846870956);(245.0813839,39.5443411)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(51.0234751,11.89124905);(53.03912516,3.402915076);(77.03912516,4.363742536);(79.01838972,3.07490008);(79.05477522,1.142552899);(93.03403978,4.505095495);(101.0391252,2.926040048);(105.0340398,1.304382677);(109.0289544,9.015429944);(111.0446045,2.555877253);(117.0340398,2.530747171);(119.0496898,1.124143762);(133.0289544,3.357189789);(135.0446045,10.85657692);(137.0602545,1.060257006);(143.0496898,0.960352237);(149.0602545,1.152071593);(157.0289544,3.936944952);(159.0446045,5.425428856);(161.0602545,1.265131946);(173.0602545,2.610033016);(181.0289544,1.950493855);(185.0602545,3.347457462);(187.0759046,0.9873116101);(197.0602545,2.221086602);(199.0395191,1.267450933);(201.0551691,1.274900122);(203.0708192,2.888162136);(209.0602545,1.798639994);(227.0708192,3.756753279);(229.0500838,2.046681696)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,0.148127923);(41.00273965,0.1503642434);(43.01838972,0.12602358);(53.00273965,0.0394564718);(55.01838972,0.0305098928);(57.03403978,0.0285457026);(83.01330434,0.1072693065);(107.0133043,0.0227258319);(109.0289544,0.3295969261);(133.0289544,0.0506511444);(135.0446045,0.0513471295);(159.0446045,0.0668485621);(161.0602545,0.020491775);(171.0446045,0.2032753451);(173.0602545,0.4514555177);(175.0759046,0.0387624197);(183.0446045,0.0985288586);(185.0602545,0.2266912531);(187.0395191,0.0394564718);(187.0759046,0.0703124538);(189.0551691,0.0305098928);(197.023869,0.0693910594);(199.0395191,0.1710493827);(201.0551691,0.5690298016);(211.0395191,0.0482791575);(213.0551691,0.4860407595);(215.0344337,0.0262296758);(217.0500838,0.1688417245);(225.0551691,1.552486611);(227.0344337,0.1746467659);(243.0657338,94.40305436)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(17.00273965,0.1180926423);(41.00273965,0.2439947464);(53.00273965,0.1508205662);(55.01838972,0.3023880139);(83.01330434,0.1680208251);(107.0133043,0.1247659443);(109.0289544,0.9113863528);(133.0289544,0.2476396738);(135.0446045,0.235462964);(147.0446045,0.2860492523);(157.0289544,0.1130053536);(159.0446045,0.5271828391);(171.0446045,0.7360527656);(173.0602545,0.8666236682);(175.0759046,0.2721606996);(183.0446045,1.270761947);(185.023869,0.094858802);(185.0602545,1.9866417);(187.0395191,0.1508205662);(187.0759046,0.680294707);(189.0551691,0.3023880139);(197.023869,0.6769658808);(199.0395191,2.287256863);(201.0551691,5.016074534);(211.0395191,1.135196994);(213.0551691,1.352152321);(215.0344337,0.3472565441);(217.0500838,0.4845230281);(225.0551691,3.596628085);(227.0344337,1.420309389);(243.0657338,73.89422432)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,7.218468137);(55.01838972,0.7686824516);(57.03403978,0.893385786);(91.01838972,2.173409225);(107.0133043,1.387612098);(109.0289544,7.685074969);(131.0133043,1.358652131);(133.0289544,2.927917545);(135.0446045,1.328739548);(143.0496898,1.698842993);(157.0289544,2.042947451);(159.0446045,3.16506339);(171.0446045,4.365626192);(173.0602545,3.115080117);(175.0759046,0.9067346656);(183.0446045,3.76233282);(185.023869,2.644044132);(185.0602545,3.25036237);(187.0759046,0.9942082755);(189.0551691,0.7686824516);(195.0446045,2.318696577);(197.023869,2.542594028);(199.0395191,5.178211071);(201.0551691,8.279951239);(207.0446045,0.9373388342);(211.0395191,3.177958498);(213.0551691,6.867680673);(217.0500838,0.7617720222);(225.0551691,8.314924149);(227.0344337,2.758863033);(243.0657338,6.406143127)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(135.04406,7.87);(135.04406,7.87);(135.04406,7.87);(135.04406,7.87);(135.04406,7.87);(135.04406,7.87);(135.04406,7.87);(135.04406,7.87);(135.04406,7.87);(135.04406,7.87);(227.07027,7.27);(227.07027,7.27);(227.07027,7.27);(227.07027,7.27);(227.07027,7.27);(227.07027,7.27);(227.07027,7.27);(227.07027,7.27);(227.07027,7.27);(227.07027,7.27);(227.07027,7.27);(227.07027,7.27);(227.07027,7.27);(227.07027,7.27);(227.07027,7.27);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(93.03349,14.71);(93.03349,14.71);(107.04914,14.76);(107.04914,14.76);(107.04914,14.76);(117.03349,14.34);(117.03349,14.34);(119.04914,15.19);(119.04914,15.19);(121.02841,15.92);(121.02841,15.92);(121.02841,15.92);(123.04406,17.26);(123.04406,17.26);(123.04406,17.26);(123.04406,17.26);(135.04406,35.67);(135.04406,35.67);(135.04406,35.67);(135.04406,35.67);(135.04406,35.67);(135.04406,35.67);(135.04406,35.67);(135.04406,35.67);(135.04406,35.67);(135.04406,35.67);(155.01276,15.26);(157.02841,41.03);(157.02841,41.03);(157.02841,41.03);(157.02841,41.03);(157.06479,15.67);(157.06479,15.67);(157.06479,15.67);(159.04406,53.16);(159.04406,53.16);(159.04406,53.16);(159.04406,53.16);(159.04406,53.16);(161.05971,44.07);(161.05971,44.07);(161.05971,44.07);(161.05971,44.07);(161.05971,44.07);(161.05971,44.07);(161.05971,44.07);(171.04406,42.92);(171.04406,42.92);(171.04406,42.92);(171.04406,42.92);(173.05971,20.94);(173.05971,20.94);(173.05971,20.94);(173.05971,20.94);(173.05971,20.94);(173.05971,20.94);(173.05971,20.94);(173.05971,20.94);(173.05971,20.94);(173.05971,20.94);(175.07536,14.83);(175.07536,14.83);(175.07536,14.83);(175.07536,14.83);(175.07536,14.83);(175.07536,14.83);(175.07536,14.83);(175.07536,14.83);(199.07536,40.48);(199.07536,40.48);(199.07536,40.48);(199.07536,40.48);(203.07027,15.23);(203.07027,15.23);(203.07027,15.23);(203.07027,15.23);(203.07027,15.23);(203.07027,15.23);(203.07027,15.23);(203.07027,15.23);(217.08592,17.01);(217.08592,17.01);(217.08592,17.01);(227.07027,70.84);(227.07027,70.84);(227.07027,70.84);(227.07027,70.84);(227.07027,70.84);(227.07027,70.84);(227.07027,70.84);(227.07027,70.84);(227.07027,70.84);(227.07027,70.84);(227.07027,70.84);(227.07027,70.84);(227.07027,70.84);(227.07027,70.84);(227.07027,70.84);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0);(245.08084,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(65.03858,17.21);(77.03858,40.79);(89.03858,52.53);(89.03858,52.53);(91.01784,16.22);(91.01784,16.22);(93.03349,17.14);(93.03349,17.14);(107.04914,32.63);(107.04914,32.63);(107.04914,32.63);(111.04406,17.87);(111.04406,17.87);(111.04406,17.87);(111.04406,17.87);(111.04406,17.87);(115.05423,23.65);(117.03349,38.7);(117.03349,38.7);(131.04914,20.11);(131.04914,20.11);(131.04914,20.11);(135.04406,21.1);(135.04406,21.1);(135.04406,21.1);(135.04406,21.1);(135.04406,21.1);(135.04406,21.1);(135.04406,21.1);(135.04406,21.1);(135.04406,21.1);(135.04406,21.1);(141.03349,45.86);(141.03349,45.86);(155.01276,23.48);(157.02841,88.82);(157.02841,88.82);(157.02841,88.82);(157.02841,88.82);(157.06479,17.43);(157.06479,17.43);(157.06479,17.43);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(159.04406,100.0);(161.05971,62.71);(161.05971,62.71);(161.05971,62.71);(161.05971,62.71);(161.05971,62.71);(161.05971,62.71);(161.05971,62.71);(167.04914,18.53);(171.04406,68.81);(171.04406,68.81);(171.04406,68.81);(171.04406,68.81);(173.05971,66.04);(173.05971,66.04);(173.05971,66.04);(173.05971,66.04);(173.05971,66.04);(173.05971,66.04);(173.05971,66.04);(173.05971,66.04);(173.05971,66.04);(173.05971,66.04);(175.07536,18.85);(175.07536,18.85);(175.07536,18.85);(175.07536,18.85);(175.07536,18.85);(175.07536,18.85);(175.07536,18.85);(175.07536,18.85);(181.02841,88.08);(181.02841,88.08);(181.02841,88.08);(183.04406,30.08);(183.04406,30.08);(183.04406,30.08);(183.04406,30.08);(185.05971,30.82);(185.05971,30.82);(185.05971,30.82);(187.07536,20.21);(187.07536,20.21);(187.07536,20.21);(199.07536,48.03);(199.07536,48.03);(199.07536,48.03);(199.07536,48.03);(201.05462,19.92);(201.05462,19.92);(201.05462,19.92);(201.05462,19.92);(201.05462,19.92);(203.07027,23.22);(203.07027,23.22);(203.07027,23.22);(203.07027,23.22);(203.07027,23.22);(203.07027,23.22);(203.07027,23.22);(203.07027,23.22);(227.07027,24.83);(227.07027,24.83);(227.07027,24.83);(227.07027,24.83);(227.07027,24.83);(227.07027,24.83);(227.07027,24.83);(227.07027,24.83);(227.07027,24.83);(227.07027,24.83);(227.07027,24.83);(227.07027,24.83);(227.07027,24.83);(227.07027,24.83);(227.07027,24.83)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(41.00329,8.68);(159.04515,9.68);(159.04515,9.68);(159.04515,9.68);(159.04515,9.68);(159.04515,9.68);(159.04515,9.68);(159.04515,9.68);(159.04515,9.68);(159.04515,9.68);(171.04515,5.98);(171.04515,5.98);(171.04515,5.98);(171.04515,5.98);(171.04515,5.98);(171.04515,5.98);(173.0608,8.66);(173.0608,8.66);(173.0608,8.66);(173.0608,8.66);(173.0608,8.66);(173.0608,8.66);(173.0608,8.66);(201.05572,8.64);(201.05572,8.64);(201.05572,8.64);(201.05572,8.64);(201.05572,8.64);(201.05572,8.64);(201.05572,8.64);(201.05572,8.64);(201.05572,8.64);(201.05572,8.64);(201.05572,8.64);(201.05572,8.64);(225.05572,5.3);(225.05572,5.3);(225.05572,5.3);(225.05572,5.3);(225.05572,5.3);(225.05572,5.3);(225.05572,5.3);(241.05063,8.57);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0);(243.06628,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,32.01);(103.05532,7.7);(103.05532,7.7);(117.03459,8.47);(117.03459,8.47);(131.01385,17.33);(131.01385,17.33);(131.05024,9.3);(131.05024,9.3);(133.0295,14.95);(133.0295,14.95);(133.0295,14.95);(133.0295,14.95);(133.0295,14.95);(133.0295,14.95);(133.0295,14.95);(135.04515,23.79);(135.04515,23.79);(135.04515,23.79);(135.04515,23.79);(135.04515,23.79);(147.04515,41.59);(157.0295,55.68);(157.0295,55.68);(157.0295,55.68);(157.0295,55.68);(157.0295,55.68);(157.0295,55.68);(157.0295,55.68);(157.0295,55.68);(159.04515,100.0);(159.04515,100.0);(159.04515,100.0);(159.04515,100.0);(159.04515,100.0);(159.04515,100.0);(159.04515,100.0);(159.04515,100.0);(159.04515,100.0);(171.04515,49.67);(171.04515,49.67);(171.04515,49.67);(171.04515,49.67);(171.04515,49.67);(171.04515,49.67);(173.0608,20.11);(173.0608,20.11);(173.0608,20.11);(173.0608,20.11);(173.0608,20.11);(173.0608,20.11);(173.0608,20.11);(185.02442,15.06);(185.02442,15.06);(185.02442,15.06);(185.0608,15.75);(197.0608,18.45);(197.0608,18.45);(197.0608,18.45);(199.04007,18.61);(199.04007,18.61);(199.04007,18.61);(199.04007,18.61);(199.04007,18.61);(199.04007,18.61);(199.04007,18.61);(199.04007,18.61);(199.04007,18.61);(199.04007,18.61);(199.04007,18.61);(201.05572,27.35);(201.05572,27.35);(201.05572,27.35);(201.05572,27.35);(201.05572,27.35);(201.05572,27.35);(201.05572,27.35);(201.05572,27.35);(201.05572,27.35);(201.05572,27.35);(201.05572,27.35);(201.05572,27.35);(225.05572,19.11);(225.05572,19.11);(225.05572,19.11);(225.05572,19.11);(225.05572,19.11);(225.05572,19.11);(225.05572,19.11);(241.05063,23.14)

Food Sources

NameGroup
Red wineBeverages, Alcoholic PublicationsShow
Rosé wineBeverages, Alcoholic PublicationsShow
White wineBeverages, Alcoholic PublicationsShow

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

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