metabolite

Showing entry for 3'-Hydroxygenistein

Identification

PhytoHub ID
PHUB002598
Name
3'-Hydroxygenistein
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
286.239
Monoisotopic Mass
286.047738042
Chemical Formula
C15H10O6
IUPAC Name
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
InChI Key
IOYHCQBYQJQBSK-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H10O6/c16-8-4-12(19)14-13(5-8)21-6-9(15(14)20)7-1-2-10(17)11(18)3-7/h1-6,16-19H
SMILES
OC1=CC2=C(C(O)=C1)C(=O)C(=CO2)C1=CC(O)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.40e-01 g/l
LogS (ALOGPS)
-3.31
LogP (ALOGPS)
2.64
Hydrogen Acceptors
6
Hydrogen Donors
4
Rotatable Bond Count
1
Polar Surface Area
107.22
Refractivity
73.6638
Polarizability
27.484495451850595
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.345712117805731
pKa (strongest acidic)
6.544300500099932
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Flavonoid metabolites
Sub-class
Isoflavones (parent, host and microbial metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
GenisteinPolyphenolsFlavonoidsIsoflavonesShow Food Phytochemical

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(108.020578,1.023976886);(109.0284026,0.8703980549);(110.0362272,1.121077164);(121.0284026,1.070815178);(122.0362272,0.8383970335);(133.0284026,0.9743959383);(134.0362272,2.286866958);(135.0440518,1.651721178);(136.0154921,2.311380476);(137.0233167,1.513429645);(138.0311413,1.770191014);(150.0311413,0.851004569);(152.0104062,0.8102614417);(215.03388,0.8683330328);(216.0417046,1.093632789);(229.0495292,0.9010830569);(240.0053203,1.05524863);(241.0131449,0.8245540623);(242.0209695,2.163289865);(244.0366187,1.376579382);(256.0366187,6.519223699);(257.0400062,1.041703696);(257.0444433,5.576256966);(258.0478335,0.8918640483);(258.0522679,11.57223858);(259.0556608,1.852594766);(268.0366187,2.462201527);(269.0444433,2.609582939);(271.0237082,0.8351545003);(286.047182,4.498937254);(287.0505743,0.7722803527)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(73.04679982,5.754477599);(115.0573631,2.13318281);(237.0761518,1.369888863);(252.0996256,0.9010409524);(253.1074502,1.41505558);(263.091801,1.616122259);(277.0710659,1.150961306);(278.1152748,0.8833916067);(279.0867151,2.086831602);(279.1230994,2.600252633);(281.1023643,1.787484752);(293.1023643,1.652947657);(295.1180135,3.304336955);(297.0972784,1.67347988);(458.1395409,0.9199076865);(473.1630147,0.9607299922);(487.1422796,1.557141565);(500.1501042,0.9170829498);(501.1579288,3.629180795);(502.1599776,1.552407544);(502.1657534,4.090946695);(503.1678037,1.750544881);(503.173578,1.776167825);(531.1868893,3.011585841);(532.1887178,1.476009683);(546.2103631,2.145550307);(547.2122296,1.076539374);(558.1739788,0.9672458847);(559.1818034,5.809463915);(560.1836677,2.9144876);(561.1821431,1.544013623)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(108.020578,1.023976886);(109.0284026,0.8703980549);(110.0362272,1.121077164);(121.0284026,1.070815178);(122.0362272,0.8383970335);(133.0284026,0.9743959383);(134.0362272,2.286866958);(135.0440518,1.651721178);(136.0154921,2.311380476);(137.0233167,1.513429645);(138.0311413,1.770191014);(150.0311413,0.851004569);(152.0104062,0.8102614417);(215.03388,0.8683330328);(216.0417046,1.093632789);(229.0495292,0.9010830569);(240.0053203,1.05524863);(241.0131449,0.8245540623);(242.0209695,2.163289865);(244.0366187,1.376579382);(256.0366187,6.519223699);(257.0400062,1.041703696);(257.0444433,5.576256966);(258.0478335,0.8918640483);(258.0522679,11.57223858);(259.0556608,1.852594766);(268.0366187,2.462201527);(269.0444433,2.609582939);(271.0237082,0.8351545003);(286.047182,4.498937254);(287.0505743,0.7722803527)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(109.0284058,8.2072707);(131.0127558,0.6342765948);(257.0444498,0.7406277975);(259.0600999,1.618160852);(269.0444498,14.46869393);(287.0550145,68.64265111)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(77.00219107,2.08864624);(79.01784114,1.864815283);(81.0334912,1.478099786);(109.0284058,11.58664865);(203.0338851,1.754540042);(229.0495352,1.26350436);(241.0495352,2.259840434);(243.0287997,1.698338246);(257.0444498,6.107617226);(259.0600999,9.50343117);(269.0444498,12.56400366);(287.0550145,28.78141203)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(39.02292652,1.074775121);(49.00727645,6.461697103);(51.02292652,3.611584303);(53.03857658,1.624016946);(75.02292652,4.123723617);(77.00219107,3.199373919);(79.01784114,1.892815112);(81.0334912,1.730577426);(93.0334912,1.198001589);(109.0284058,4.161790536);(119.0127558,1.279556629);(121.0284058,2.863940811);(131.0127558,8.172340088);(133.0284058,2.020983362);(137.0233204,3.840421945);(139.0389705,1.161098931);(153.0182351,1.642316188);(175.002585,1.188132795);(177.0182351,1.05251537);(201.0182351,1.627600685);(211.0389705,2.719863218);(213.0546206,1.794681203);(227.0338851,1.620986698);(239.0338851,1.471149328);(241.0495352,3.795318919);(243.0287997,1.294283262);(245.0444498,1.850576732);(257.0444498,1.380533039);(259.0600999,1.424590711);(269.0444498,3.32542051);(271.0237144,1.18638645)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(177.0193322,2.840419362);(243.0298969,0.5377393387);(255.0298969,0.3200920697);(257.045547,2.301444455);(267.0298969,4.424850201);(285.0404616,87.2749282)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(177.0193322,20.36367168);(215.0349823,2.606192592);(243.0298969,3.036760838);(257.045547,14.98034142);(267.0298969,4.171320427);(285.0404616,43.06224414)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00328823,2.281810525);(109.029503,12.79740817);(121.029503,4.581865199);(131.0138529,1.966896928);(133.029503,2.179172077);(135.0087675,2.209734596);(147.0087675,2.209179083);(149.0244176,1.949287931);(173.0244176,1.948600238);(177.0193322,6.69823864);(187.0400677,2.920051261);(201.0193322,1.879121476);(215.0349823,9.581987077);(227.0349823,2.56732092);(229.0506323,6.075255317);(239.0349823,1.546389704);(241.0142468,2.65980014);(243.0298969,2.77027301);(257.045547,9.743251316);(267.0298969,2.783584618)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(179.03389,4.07);(179.03389,4.07);(179.03389,4.07);(179.03389,4.07);(179.03389,4.07);(259.0601,3.92);(259.0601,3.92);(259.0601,3.92);(259.0601,3.92);(259.0601,3.92);(259.0601,3.92);(259.0601,3.92);(259.0601,3.92);(259.0601,3.92);(259.0601,3.92);(259.0601,3.92);(259.0601,3.92);(259.0601,3.92);(259.0601,3.92);(259.0601,3.92);(259.0601,3.92);(259.0601,3.92);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0);(287.05501,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(111.04406,32.15);(111.04406,32.15);(111.04406,32.15);(127.03897,18.98);(131.01276,20.22);(133.02841,14.17);(135.04406,23.54);(135.04406,23.54);(137.02332,52.07);(137.02332,52.07);(139.03897,22.99);(139.03897,22.99);(139.03897,22.99);(139.03897,22.99);(149.02332,48.65);(149.02332,48.65);(153.01824,31.18);(153.01824,31.18);(175.00258,32.89);(177.01824,22.74);(203.03389,46.47);(203.03389,46.47);(203.03389,46.47);(203.03389,46.47);(203.03389,46.47);(203.03389,46.47);(203.03389,46.47);(215.03389,30.54);(215.03389,30.54);(215.03389,30.54);(217.04954,82.33);(217.04954,82.33);(217.04954,82.33);(217.04954,82.33);(217.04954,82.33);(217.04954,82.33);(217.04954,82.33);(227.03389,55.99);(227.03389,55.99);(227.03389,55.99);(227.03389,55.99);(229.01315,16.66);(229.01315,16.66);(229.04954,100.0);(229.04954,100.0);(229.04954,100.0);(229.04954,100.0);(229.04954,100.0);(229.04954,100.0);(229.04954,100.0);(229.04954,100.0);(229.04954,100.0);(229.04954,100.0);(241.01315,19.69);(241.01315,19.69);(241.01315,19.69);(241.04954,70.18);(241.04954,70.18);(241.04954,70.18);(241.04954,70.18);(241.04954,70.18);(241.04954,70.18);(241.04954,70.18);(241.04954,70.18);(241.04954,70.18);(241.04954,70.18);(241.04954,70.18);(241.04954,70.18);(243.0288,21.87);(243.0288,21.87);(243.0288,21.87);(243.0288,21.87);(243.0288,21.87);(243.0288,21.87);(245.04445,50.04);(245.04445,50.04);(245.04445,50.04);(245.04445,50.04);(245.04445,50.04);(245.04445,50.04);(245.04445,50.04);(245.04445,50.04);(245.04445,50.04);(245.04445,50.04);(245.04445,50.04);(257.04445,21.14);(257.04445,21.14);(257.04445,21.14);(257.04445,21.14);(257.04445,21.14);(257.04445,21.14);(257.04445,21.14);(259.0601,22.0);(259.0601,22.0);(259.0601,22.0);(259.0601,22.0);(259.0601,22.0);(259.0601,22.0);(259.0601,22.0);(259.0601,22.0);(259.0601,22.0);(259.0601,22.0);(259.0601,22.0);(259.0601,22.0);(259.0601,22.0);(259.0601,22.0);(259.0601,22.0);(259.0601,22.0);(259.0601,22.0);(269.04445,30.19);(269.04445,30.19);(269.04445,30.19);(269.04445,30.19);(269.04445,30.19);(269.04445,30.19);(269.04445,30.19);(269.04445,30.19);(269.04445,30.19);(269.04445,30.19);(269.04445,30.19);(269.04445,30.19);(285.03936,14.57);(285.03936,14.57)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(285.04046,100.0);(285.04046,100.0);(285.04046,100.0);(285.04046,100.0);(285.04046,100.0);(285.04046,100.0);(285.04046,100.0);(285.04046,100.0);(285.04046,100.0);(285.04046,100.0);(285.04046,100.0);(285.04046,100.0);(285.04046,100.0);(285.04046,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(201.01933,8.59);(201.01933,8.59);(201.01933,8.59);(201.01933,8.59);(201.01933,8.59);(201.01933,8.59);(201.01933,8.59);(201.01933,8.59);(201.01933,8.59);(201.01933,8.59);(215.03498,8.31);(215.03498,8.31);(215.03498,8.31);(215.03498,8.31);(215.03498,8.31);(215.03498,8.31);(215.03498,8.31);(215.03498,8.31);(215.03498,8.31);(215.03498,8.31);(215.03498,8.31);(243.0299,7.14);(243.0299,7.14);(243.0299,7.14);(243.0299,7.14);(243.0299,7.14);(243.0299,7.14);(243.0299,7.14);(243.0299,7.14);(243.0299,7.14);(243.0299,7.14);(243.0299,7.14);(243.0299,7.14);(243.0299,7.14);(243.0299,7.14);(243.0299,7.14);(243.0299,7.14);(257.04555,6.69);(257.04555,6.69);(257.04555,6.69);(257.04555,6.69);(257.04555,6.69);(257.04555,6.69);(257.04555,6.69);(257.04555,6.69);(257.04555,6.69);(257.04555,6.69);(257.04555,6.69);(257.04555,6.69);(257.04555,6.69);(257.04555,6.69);(285.04046,100.0);(285.04046,100.0);(285.04046,100.0);(285.04046,100.0);(285.04046,100.0);(285.04046,100.0);(285.04046,100.0);(285.04046,100.0);(285.04046,100.0);(285.04046,100.0);(285.04046,100.0);(285.04046,100.0);(285.04046,100.0);(285.04046,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,20.64);(65.00329,10.26);(77.03967,7.47);(133.0295,8.61);(133.0295,8.61);(133.0295,8.61);(133.0295,8.61);(173.02442,7.02);(173.02442,7.02);(173.02442,7.02);(173.02442,7.02);(187.04007,7.89);(187.04007,7.89);(187.04007,7.89);(187.04007,7.89);(187.04007,7.89);(187.04007,7.89);(187.04007,7.89);(201.01933,100.0);(201.01933,100.0);(201.01933,100.0);(201.01933,100.0);(201.01933,100.0);(201.01933,100.0);(201.01933,100.0);(201.01933,100.0);(201.01933,100.0);(201.01933,100.0);(203.03498,8.0);(203.03498,8.0);(203.03498,8.0);(203.03498,8.0);(215.03498,32.99);(215.03498,32.99);(215.03498,32.99);(215.03498,32.99);(215.03498,32.99);(215.03498,32.99);(215.03498,32.99);(215.03498,32.99);(215.03498,32.99);(215.03498,32.99);(215.03498,32.99);(227.03498,12.31);(227.03498,12.31);(227.03498,12.31);(229.05063,11.68);(229.05063,11.68);(229.05063,11.68);(229.05063,11.68);(229.05063,11.68);(229.05063,11.68);(229.05063,11.68);(229.05063,11.68);(229.05063,11.68);(229.05063,11.68);(229.05063,11.68);(229.05063,11.68);(239.03498,14.29);(239.03498,14.29);(239.03498,14.29);(239.03498,14.29);(239.03498,14.29);(239.03498,14.29);(243.0299,11.66);(243.0299,11.66);(243.0299,11.66);(243.0299,11.66);(243.0299,11.66);(243.0299,11.66);(243.0299,11.66);(243.0299,11.66);(243.0299,11.66);(243.0299,11.66);(243.0299,11.66);(243.0299,11.66);(243.0299,11.66);(243.0299,11.66);(243.0299,11.66);(243.0299,11.66);(267.0299,6.32);(267.0299,6.32);(267.0299,6.32);(267.0299,6.32);(267.0299,6.32);(267.0299,6.32);(267.0299,6.32);(267.0299,6.32);(267.0299,6.32);(267.0299,6.32);(283.02481,49.75)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
GenisteinChickpeaPulses and beansShow
GenisteinRed cloverPulses and beans PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Genistein 3'-Hydroxygenisteinhumanliver, urinehost metabolismNot AvailableNot AvailableNot AvailableC15H10O6286.047738042 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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