PhytoHub: Showing entry for Oxyresveratrol

Oxyresveratrol

Identification

PhytoHub ID

PHUB000333

Name

Oxyresveratrol

Systematic Name

Not Available

Synonyms

2,3',4,5'-Tetrahydroxy-trans-stilbene

CAS Number

Not Available

Average Mass

244.246

Monoisotopic Mass

244.073558866

Chemical Formula

C₁₄H₁₂O₄

IUPAC Name

4-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol

InChI Key

PDHAOJSHSJQANO-OWOJBTEDSA-N

InChI Identifier

InChI=1S/C14H12O4/c15-11-4-3-10(14(18)8-11)2-1-9-5-12(16)7-13(17)6-9/h1-8,15-18H/b2-1+

SMILES

[H]\C(=C(\[H])C1=C(O)C=C(O)C=C1)C1=CC(O)=CC(O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.02e-01 g/l
LogS (ALOGPS): -3.38
LogP (ALOGPS): 2.06
Hydrogen Acceptors: 4
Hydrogen Donors: 4
Rotatable Bond Count: 2
Polar Surface Area: 80.92
Refractivity: 69.4364
Polarizability: 25.370234488903556
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -5.7478494586702435
pKa (strongest acidic): 8.46626008517966
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

ChEBI: 7870
PubChem: 5281717
KNApSAcK: C00002893
PeakForestCompound: 000288

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Stilbenes
Sub-class: Not Available

Taxonomy as Metabolite

Metabolite Family: (Poly)phenol metabolites
Metabolite Class: Stilbene metabolites
Metabolite Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Mulberroside A	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", "Resorcinols", "Styrenes"]
External Descriptor Annotations: ["Diphenyl ethers, biphenyls, dibenzyls and stilbenes", "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", "Resorcinol", "Stilbene", "Styrene"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(110.0362272,2.702089653);(121.0284026,3.053407085);(122.0362272,2.95111783);(123.0440518,4.742968145);(133.0284026,1.527354944);(135.0440518,1.555527396);(156.020578,1.563891071);(157.0284026,1.489980816);(158.0362272,2.04833633);(160.0518764,1.769326799);(170.0362272,1.422565759);(171.0440518,2.161302465);(172.0518764,1.843075336);(173.059701,4.426645012);(174.0675256,1.865730603);(187.0389659,1.706326196);(198.0311413,1.866532337);(199.0389659,1.728232228);(200.0467905,2.839183009);(202.0624397,2.1530911);(214.0624397,2.088045918);(215.0702643,4.074725022);(216.0780889,2.398548835);(226.0624397,3.574881313);(227.0702643,2.25053364);(229.0495292,2.013616814);(242.0573538,1.893935208);(243.0651784,13.7803629);(244.0685721,2.20299351);(244.073003,17.50466819);(245.0763994,2.801004532)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(71.03115062,0.661839855);(73.04679982,7.55378307);(74.04796012,0.6463487875);(75.06244902,0.5699907904);(266.1152748,0.5538473767);(302.1152748,0.5399976864);(317.1387486,0.929504057);(414.1497127,0.692698881);(416.1653619,0.9786043946);(428.1653619,0.5393842653);(429.1731865,0.5655756591);(430.1810111,1.118074208);(431.1888357,1.795191514);(432.1908093,0.7262348824);(442.1810111,0.75127546);(443.1888357,0.7747543736);(458.1759252,0.931855789);(459.1837498,3.661132516);(460.1857626,1.523446066);(460.1915744,4.221828758);(461.1840572,0.6966633009);(461.1935887,1.757392619);(461.199399,1.800682341);(462.1918845,0.8036196585);(462.2014149,0.7498282223);(516.1997998,0.9659142046);(517.2076244,23.31204039);(518.2094538,11.42372943);(519.2077941,5.967483819);(520.2083756,1.855404627);(532.2310982,0.6507498699)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(110.0362272,1.223355698);(121.0284026,2.017924949);(122.0362272,1.955690741);(123.0440518,2.89237293);(133.0284026,1.012170335);(135.0440518,1.030840075);(156.020578,1.268959077);(157.0284026,1.224749249);(158.0362272,1.68347591);(160.0518764,1.374593989);(171.0440518,1.259357507);(172.0518764,1.324937622);(173.059701,3.776566623);(174.0675256,1.439230154);(175.0753502,0.8976311068);(187.0389659,1.045858621);(198.0311413,1.245080127);(199.0389659,1.127216949);(200.0467905,1.944442695);(202.0624397,1.118177045);(214.0624397,1.811209254);(215.0702643,2.99722262);(216.0780889,1.973952397);(226.0624397,2.369055621);(227.0702643,1.49141717);(229.0495292,1.168710058);(242.0573538,1.255101207);(243.0651784,9.132176242);(244.0685721,1.459912568);(244.073003,11.35690862);(245.0763994,1.817272523)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(110.0362272,1.223355698);(121.0284026,2.017924949);(122.0362272,1.955690741);(123.0440518,2.89237293);(133.0284026,1.012170335);(135.0440518,1.030840075);(156.020578,1.268959077);(157.0284026,1.224749249);(158.0362272,1.68347591);(160.0518764,1.374593989);(171.0440518,1.259357507);(172.0518764,1.324937622);(173.059701,3.776566623);(174.0675256,1.439230154);(175.0753502,0.8976311068);(187.0389659,1.045858621);(198.0311413,1.245080127);(199.0389659,1.127216949);(200.0467905,1.944442695);(202.0624397,1.118177045);(214.0624397,1.811209254);(215.0702643,2.99722262);(216.0780889,1.973952397);(226.0624397,2.369055621);(227.0702643,1.49141717);(229.0495292,1.168710058);(242.0573538,1.255101207);(243.0651784,9.132176242);(244.0685721,1.459912568);(244.073003,11.35690862);(245.0763994,1.817272523)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.01838972,0.0522158621);(68.99765427,0.0206949351);(69.03403978,0.1112586935);(71.01330434,0.0328968823);(71.04968984,0.0209663318);(73.0289544,0.0433117729);(93.03403978,0.0251161921);(95.01330434,0.0205309909);(97.0289544,0.0356087267);(111.0446045,0.9230949439);(117.0340398,0.0269894648);(135.0446045,4.20952076);(149.0602545,0.174440728);(151.0759046,0.0208134812);(159.0446045,0.2792387508);(161.0602545,0.2505260342);(175.0395191,0.0187208059);(175.0759046,0.1741113488);(177.0915547,0.0687299195);(185.023869,0.0281795402);(191.0708192,0.0242290506);(199.0395191,0.1188245786);(201.0551691,0.352914466);(203.0708192,0.4132426642);(209.0602545,0.0638346516);(215.0708192,0.1740823558);(217.0500838,0.2078104507);(219.0657338,0.1246557664);(227.0708192,5.828557783);(229.0500838,1.447318761);(245.0813839,84.70756331)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(45.03403978,0.3467421255);(51.0234751,0.3801605197);(55.01838972,0.228422729);(68.99765427,0.2375959288);(69.03403978,0.3363045438);(71.04968984,0.4475027287);(93.03403978,0.3597946595);(111.0446045,1.808930758);(117.0340398,0.570918642);(135.0446045,20.56873196);(149.0602545,1.790135512);(151.0759046,0.6937413659);(159.0446045,3.032518083);(161.0602545,2.795913518);(173.0602545,0.4540110365);(175.0395191,0.3065363889);(175.0759046,0.290759752);(177.0915547,0.6831998305);(185.023869,0.2872034758);(191.0708192,0.2277305934);(197.0602545,0.4486324272);(199.0395191,0.5885128192);(201.0551691,2.349842896);(203.0708192,2.098340275);(209.0602545,0.3020081892);(215.0708192,3.448807022);(217.0500838,0.55863902);(219.0657338,0.3890754969);(227.0708192,7.20601689);(229.0500838,1.011309643);(245.0813839,45.75196117)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(43.01838972,2.928532788);(51.0234751,5.450307363);(55.01838972,0.8071388225);(65.03912516,2.617949256);(69.03403978,1.141984729);(91.01838972,1.21127234);(93.03403978,4.870038962);(111.0446045,2.198477714);(117.0340398,5.541846313);(131.0496898,2.026096277);(135.0446045,16.40871573);(143.0496898,1.881838408);(149.0602545,4.089991874);(159.0446045,8.020043777);(161.0602545,2.000829889);(173.0602545,2.394937396);(175.0759046,1.737753007);(177.0915547,1.012123403);(181.0289544,1.152063541);(183.0446045,0.8825912373);(185.023869,0.9367055517);(185.0602545,3.019478695);(197.0602545,5.085324585);(199.0395191,2.103591504);(201.0551691,2.458937641);(203.0708192,3.496839534);(209.0602545,3.355274517);(215.0708192,1.260249911);(227.0708192,7.304958553);(229.0500838,1.653874277);(245.0813839,0.9502324038)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(41.00273965,0.185895);(43.01838972,0.072681493);(57.03403978,0.0245752938);(67.01838972,0.054448473);(69.03403978,0.0864742761);(71.01330434,0.0054636604);(83.01330434,0.0751714262);(85.0289544,0.0133183322);(92.99765427,0.0084529784);(109.0289544,0.1654215803);(133.0289544,0.2892306051);(147.0446045,0.0583957658);(149.0602545,0.0162636452);(155.0496898,0.0144537359);(157.0289544,0.0284229001);(159.0446045,0.1128520301);(171.0446045,0.1907486953);(173.023869,0.023462232);(173.0602545,1.154562314);(175.0395191,0.0758320107);(175.0759046,0.1222049932);(189.0551691,0.0696111269);(197.023869,0.0667907099);(199.0395191,0.3101303532);(201.0551691,0.8246478284);(213.0551691,0.4109105286);(215.0344337,0.0696932337);(217.0500838,0.3116991491);(225.0551691,2.256871237);(227.0344337,0.1586533738);(243.0657338,92.74266102)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(41.00273965,0.3843804948);(43.01838972,0.1284722658);(57.03403978,0.0410699548);(67.01838972,0.3678361827);(69.03403978,0.1034942391);(71.01330434,0.0370837726);(83.01330434,0.1571031928);(109.0289544,0.5711754111);(131.0496898,0.0239679329);(133.0289544,0.5928446835);(147.0446045,0.2443353538);(149.0602545,0.046132398);(155.0496898,0.0268544258);(157.0289544,0.1151439019);(159.0446045,0.6422130966);(171.0446045,0.3513198372);(173.023869,0.0791875825);(173.0602545,1.514867582);(175.0395191,0.3041619698);(175.0759046,0.4372434666);(183.0446045,0.0239247233);(189.0551691,0.2765518926);(197.023869,0.2154667689);(199.0395191,2.287884976);(201.0551691,5.929875604);(213.0551691,1.154801259);(215.0344337,0.7748070168);(217.0500838,0.7441014512);(225.0551691,4.931654194);(227.0344337,0.6793486849);(243.0657338,76.81269569)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(39.0234751,0.914072518);(41.00273965,9.475200973);(43.01838972,0.7202260862);(65.00273965,1.717386022);(67.01838972,3.504377722);(83.01330434,1.190947421);(92.99765427,0.7340385005);(109.0289544,8.323213693);(131.0496898,1.550061308);(133.0289544,3.29012019);(147.0446045,1.387044403);(155.0496898,1.329479987);(157.0289544,3.319434974);(157.0653399,0.8054578337);(159.0446045,2.164819312);(171.0446045,2.614724015);(173.023869,1.553023704);(173.0602545,8.708719944);(175.0395191,4.333632381);(175.0759046,3.088699884);(185.023869,1.620640915);(189.0551691,1.311026263);(195.0446045,1.934266418);(197.023869,2.648678388);(199.0395191,4.668331039);(201.0551691,8.461159601);(207.0446045,0.8343361857);(213.0551691,3.865128934);(225.0551691,5.881998943);(227.0344337,2.959692756);(243.0657338,5.090059685)
Predicted LC-MS/MS	Not Available	Negative	low	View 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/MS	Not Available	Negative	medium	View Spectrum	(133.0295,10.85);(133.0295,10.85);(133.0295,10.85);(133.0295,10.85);(133.0295,10.85);(133.0295,10.85);(133.0295,10.85);(133.0295,10.85);(147.04515,8.31);(147.04515,8.31);(147.04515,8.31);(157.0295,8.07);(157.0295,8.07);(157.0295,8.07);(159.04515,9.04);(159.04515,9.04);(159.04515,9.04);(159.04515,9.04);(159.04515,9.04);(159.04515,9.04);(159.04515,9.04);(173.0608,10.11);(173.0608,10.11);(197.0608,9.47);(197.0608,9.47);(197.0608,9.47);(197.0608,9.47);(201.05572,8.55);(201.05572,8.55);(201.05572,8.55);(201.05572,8.55);(201.05572,8.55);(215.07137,11.11);(215.07137,11.11);(215.07137,11.11);(215.07137,11.11);(241.05063,11.86);(241.05063,11.86);(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/MS	Not Available	Negative	high	View Spectrum	(41.00329,17.33);(63.02402,11.95);(65.03967,10.91);(65.03967,10.91);(81.03459,12.63);(91.01894,9.9);(91.01894,9.9);(91.01894,9.9);(147.04515,100.0);(147.04515,100.0);(147.04515,100.0);(157.0295,31.55);(157.0295,31.55);(157.0295,31.55);(159.04515,36.3);(159.04515,36.3);(159.04515,36.3);(159.04515,36.3);(159.04515,36.3);(159.04515,36.3);(159.04515,36.3);(171.04515,9.48);(171.04515,9.48);(171.04515,9.48);(173.02442,6.45);(173.02442,6.45);(173.02442,6.45);(197.02442,7.19);(197.02442,7.19);(197.0608,8.52);(197.0608,8.52);(197.0608,8.52);(197.0608,8.52);(199.04007,8.18);(199.04007,8.18);(199.04007,8.18);(199.04007,8.18);(199.04007,8.18);(225.05572,10.56);(225.05572,10.56);(225.05572,10.56);(225.05572,10.56);(225.05572,10.56);(225.05572,10.56);(225.05572,10.56)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(135.04406,5.52);(135.04406,5.52);(135.04406,5.52);(135.04406,5.52);(135.04406,5.52);(135.04406,5.52);(135.04406,5.52);(135.04406,5.52);(135.04406,5.52);(135.04406,5.52);(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/MS	Not Available	Positive	medium	View Spectrum	(81.03349,53.89);(81.03349,53.89);(107.04914,14.58);(107.04914,14.58);(107.04914,14.58);(123.04406,44.99);(123.04406,44.99);(123.04406,44.99);(123.04406,44.99);(133.02841,11.83);(133.02841,11.83);(133.02841,11.83);(133.02841,11.83);(133.02841,11.83);(133.02841,11.83);(133.02841,11.83);(135.04406,28.93);(135.04406,28.93);(135.04406,28.93);(135.04406,28.93);(135.04406,28.93);(135.04406,28.93);(135.04406,28.93);(135.04406,28.93);(135.04406,28.93);(135.04406,28.93);(149.05971,21.95);(157.02841,26.37);(157.02841,26.37);(157.02841,26.37);(157.02841,26.37);(159.04406,29.75);(159.04406,29.75);(159.04406,29.75);(161.05971,18.8);(161.05971,18.8);(161.05971,18.8);(161.05971,18.8);(161.05971,18.8);(161.05971,18.8);(161.05971,18.8);(171.04406,11.06);(171.04406,11.06);(173.05971,44.0);(173.05971,44.0);(173.05971,44.0);(173.05971,44.0);(173.05971,44.0);(175.07536,34.29);(175.07536,34.29);(175.07536,34.29);(175.07536,34.29);(175.07536,34.29);(175.07536,34.29);(199.07536,54.37);(199.07536,54.37);(199.07536,54.37);(199.07536,54.37);(199.07536,54.37);(199.07536,54.37);(199.07536,54.37);(203.07027,17.22);(203.07027,17.22);(203.07027,17.22);(203.07027,17.22);(203.07027,17.22);(203.07027,17.22);(203.07027,17.22);(217.08592,23.38);(217.08592,23.38);(217.08592,23.38);(217.08592,23.38);(217.08592,23.38);(217.08592,23.38);(227.07027,40.93);(227.07027,40.93);(227.07027,40.93);(227.07027,40.93);(227.07027,40.93);(227.07027,40.93);(227.07027,40.93);(227.07027,40.93);(227.07027,40.93);(227.07027,40.93);(227.07027,40.93);(227.07027,40.93);(227.07027,40.93);(227.07027,40.93);(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/MS	Not Available	Positive	high	View Spectrum	(65.03858,32.89);(65.03858,32.89);(77.03858,11.88);(93.03349,17.83);(93.03349,17.83);(93.03349,17.83);(93.03349,17.83);(107.04914,23.52);(107.04914,23.52);(107.04914,23.52);(117.03349,29.29);(117.03349,29.29);(117.03349,29.29);(121.02841,36.94);(121.02841,36.94);(121.02841,36.94);(121.02841,36.94);(133.02841,23.39);(133.02841,23.39);(133.02841,23.39);(133.02841,23.39);(133.02841,23.39);(133.02841,23.39);(133.02841,23.39);(133.06479,13.56);(133.06479,13.56);(135.04406,19.39);(135.04406,19.39);(135.04406,19.39);(135.04406,19.39);(135.04406,19.39);(135.04406,19.39);(135.04406,19.39);(135.04406,19.39);(135.04406,19.39);(135.04406,19.39);(141.03349,29.92);(147.04406,18.34);(147.04406,18.34);(157.02841,100.0);(157.02841,100.0);(157.02841,100.0);(157.02841,100.0);(157.06479,21.71);(157.06479,21.71);(157.06479,21.71);(159.04406,73.69);(159.04406,73.69);(159.04406,73.69);(161.05971,67.73);(161.05971,67.73);(161.05971,67.73);(161.05971,67.73);(161.05971,67.73);(161.05971,67.73);(161.05971,67.73);(171.04406,40.89);(171.04406,40.89);(173.05971,71.95);(173.05971,71.95);(173.05971,71.95);(173.05971,71.95);(173.05971,71.95);(175.07536,32.0);(175.07536,32.0);(175.07536,32.0);(175.07536,32.0);(175.07536,32.0);(175.07536,32.0);(183.04406,23.31);(183.04406,23.31);(183.04406,23.31);(185.05971,14.73);(187.03897,14.21);(187.03897,14.21);(195.04406,12.43);(197.05971,16.35);(197.05971,16.35);(197.05971,16.35);(197.05971,16.35);(199.03897,48.05);(199.03897,48.05);(199.03897,48.05);(199.03897,48.05);(199.03897,48.05);(199.03897,48.05);(199.03897,48.05);(199.07536,81.63);(199.07536,81.63);(199.07536,81.63);(199.07536,81.63);(199.07536,81.63);(199.07536,81.63);(199.07536,81.63);(227.07027,12.48);(227.07027,12.48);(227.07027,12.48);(227.07027,12.48);(227.07027,12.48);(227.07027,12.48);(227.07027,12.48);(227.07027,12.48);(227.07027,12.48);(227.07027,12.48);(227.07027,12.48);(227.07027,12.48);(227.07027,12.48);(227.07027,12.48)

Food Sources

Name	Group
Almond	Nuts	Publications	Show
Jackfruit	Fruit, Tropical fruits		Show
Mulberry	Fruit, Berries	Publications	Show
Red wine	Beverages, Alcoholic	Publications	Show
Rosé wine	Beverages, Alcoholic	Publications	Show
White mulberry	Fruit, Berries	Publications	Show
White wine	Beverages, Alcoholic	Publications	Show

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(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
	Mulberroside A		Oxyresveratrol	in vitro (human) in vitro (rat)	gut microbiota	gut microbiota metabolite	Not Available	Not Available	Not Available	C₁₄H₁₂O₄	244.073558866		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Oxyresveratrol