metabolite

Showing entry for Daidzein 7-O-sulfate

Identification

PhytoHub ID
PHUB001355
Name
Daidzein 7-O-sulfate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
334.3
Monoisotopic Mass
334.014723836
Chemical Formula
C15H10O7S
IUPAC Name
[3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid
InChI Key
AUXMRGLXSPIQNV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H10O7S/c16-10-3-1-9(2-4-10)13-8-21-14-7-11(22-23(18,19)20)5-6-12(14)15(13)17/h1-8,16H,(H,18,19,20)
SMILES
OC1=CC=C(C=C1)C1=COC2=C(C=CC(OS(O)(=O)=O)=C2)C1=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.69e-01 g/l
LogS (ALOGPS)
-3.30
LogP (ALOGPS)
0.65
Hydrogen Acceptors
6
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
110.13
Refractivity
79.69379999999998
Polarizability
31.172465659559283
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.339974332588979
pKa (strongest acidic)
-2.5134485880842328
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
DaidzeinPolyphenolsFlavonoidsIsoflavonesShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Isoflavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Isoflav-2-enes
Direct Parent Name
Isoflavones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Arylsulfates", "Benzene and substituted derivatives", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "Aromatic heteropolycyclic compound", "Arylsulfate", "Benzenoid", "Benzopyran", "Chromone", "Heteroaromatic compound", "Hydrocarbon derivative", "Isoflavone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organic sulfuric acid or derivatives", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Pyran", "Pyranone", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(80.96408832,2.402974412);(117.0334885,1.692850818);(118.0413131,3.540869114);(119.0491377,2.535790762);(132.020578,2.037153902);(134.0362272,2.544796511);(135.0440518,1.69786527);(159.9824762,1.49167292);(171.9824762,5.846715537);(172.9903008,2.975006683);(173.9981254,3.682930503);(187.9773903,3.22003703);(188.9852149,1.571595493);(199.9773903,1.469446902);(200.9852149,1.409764863);(210.0311413,1.930773786);(212.0467905,1.919027831);(214.0624397,1.492167869);(224.0467905,3.686544431);(225.0546151,5.460044466);(226.0624397,4.126758035);(238.0624397,1.905801828);(254.0573538,6.764483897);(304.0036028,5.408604377);(305.0114274,6.724707825);(305.9828677,2.312903039);(306.019252,8.184415292);(316.0036028,1.418059032);(317.0114274,2.660723848);(333.0063415,1.929860817);(334.0141661,5.955652909)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(51.0234751,0.0055380509);(55.01838972,0.0959779187);(67.01838972,0.0012864044);(69.03403978,0.074582748);(79.01838972,0.0483504623);(80.96463989,1.353568437);(89.03912516,0.0007190376);(119.0496898,0.1999478242);(122.9752046,0.075646762);(133.0289544,0.0072381043);(137.023869,0.0027912784);(183.0446045,0.0011401928);(187.0395191,0.0006740167);(211.0395191,0.0023082166);(213.0551691,0.1381459772);(216.9806839,0.6885121124);(225.0551691,0.0054731347);(227.0344337,0.0010447472);(229.0500838,0.0012895037);(255.0657338,1.453204743);(257.011984,0.0108839889);(266.9963339,0.0989312067);(281.011984,0.1171176747);(290.9963339,0.0043291186);(290.9963339,0.0022670844);(293.011984,0.1407137973);(305.011984,0.5808556531);(306.9912486,0.1594787034);(309.0068986,0.110486805);(309.0068986,0.0335071428);(335.0225487,94.58398915)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(51.0234751,0.1866167009);(55.01838972,0.1117565616);(69.03403978,0.1466420224);(79.01838972,0.2659013865);(80.96463989,7.518836465);(119.0496898,0.2845297297);(121.0289544,0.0336778878);(122.9752046,0.0761865032);(133.0289544,0.0389041349);(135.0446045,0.0316775809);(137.023869,0.2365263914);(177.0551691,0.0236069804);(187.0395191,0.1092191901);(201.0551691,0.2341625026);(211.0395191,0.0120964257);(213.0551691,1.264686281);(216.9806839,0.4632282618);(225.0551691,2.50083118);(227.0344337,0.0455588725);(229.0500838,0.189918597);(255.0657338,49.40178878);(257.011984,0.1244514301);(266.9963339,0.1867154441);(281.011984,0.3364190734);(290.9963339,0.0207326851);(293.011984,1.162372026);(305.011984,1.190955387);(306.9912486,0.281697877);(309.0068986,0.101906238);(309.0068986,0.4854834133);(335.0225487,32.93291399)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(51.0234751,4.858106581);(55.01838972,0.6811248184);(65.03912516,0.6683286091);(67.01838972,1.248296099);(69.03403978,0.4130228293);(77.03912516,1.343149697);(79.01838972,3.107980573);(80.96463989,7.551699603);(89.03912516,4.131982684);(91.01838972,0.6511440416);(95.01330434,0.67090051);(119.0496898,8.241857526);(122.9752046,0.7545764134);(133.0289544,1.242259688);(137.023869,3.16780431);(148.9908546,1.21797614);(174.9701192,3.790002606);(183.0446045,2.509369192);(187.0395191,0.5975075435);(213.0551691,3.426776399);(216.9806839,15.8136716);(225.0551691,6.378171509);(255.0657338,5.535191249);(266.9963339,1.822203911);(281.011984,1.279023712);(293.011984,2.310964935);(305.011984,7.871980771);(306.9912486,1.056325981);(309.0068986,0.4773943905);(309.0068986,0.8217298388);(335.0225487,6.359476247)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(41.00273965,0.0715329409);(67.01838972,0.0483678093);(75.0234751,0.0000283795);(77.00273965,0.0000837299);(87.0234751,0.0001211914);(117.0340398,0.2639756612);(119.0133043,0.000042795);(120.9595545,0.0145946872);(121.0289544,0.00000238);(131.0133043,0.073617482);(133.0289544,0.0034298887);(135.008219,0.0161788318);(185.023869,0.0008541792);(199.0395191,0.0000953883);(200.9857693,0.0001514244);(211.0395191,0.0498798308);(214.9650338,0.6101984205);(223.0395191,0.0060065203);(225.0187836,0.0009908728);(227.0344337,0.0054170733);(253.0500838,6.587109803);(264.9806839,0.0265626189);(278.9963339,0.0211530559);(290.9963339,0.0395537009);(302.9963339,0.1685044267);(306.9912486,0.1197757864);(333.0068986,91.87177112)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(41.00273965,0.0559890089);(67.01838972,0.0563390967);(75.0234751,0.0007714183);(77.00273965,0.0068296658);(87.0234751,0.0008164999);(117.0340398,0.490913081);(119.0133043,0.1061573766);(120.9595545,0.0118648805);(121.0289544,0.029114897);(131.0133043,0.015660389);(133.0289544,0.0307715102);(135.008219,0.2797154709);(185.023869,0.0489425633);(199.0395191,0.0129092989);(200.9857693,0.0726012169);(211.0395191,1.74805082);(214.9650338,0.5556286869);(223.0395191,0.5331272125);(225.0187836,0.0744235436);(227.0344337,0.4071947108);(253.0500838,66.06236998);(264.9806839,0.0505335349);(278.9963339,0.0772498174);(290.9963339,0.2125123752);(302.9963339,0.2521013711);(306.9912486,0.1559717146);(333.0068986,28.65143986)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,1.215789941);(67.01838972,0.9105288565);(75.0234751,0.1722681856);(77.00273965,0.5332956756);(87.0234751,0.2515008353);(117.0340398,17.28751962);(119.0133043,2.542006895);(120.9595545,0.1230013016);(121.0289544,0.5360252718);(131.0133043,1.285677405);(133.0289544,1.999122271);(135.008219,8.01306457);(185.023869,0.6293248685);(199.0395191,0.3803885418);(200.9857693,0.0518548081);(211.0395191,9.362113503);(214.9650338,0.4138733924);(223.0395191,5.989356888);(225.0187836,0.3750253369);(227.0344337,1.519014302);(253.0500838,45.15877995);(264.9806839,0.0334473564);(278.9963339,0.1329729704);(290.9963339,0.081595375);(302.9963339,0.2572922691);(306.9912486,0.2227312039);(333.0068986,0.5224284001)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
DaidzeinRed cloverPulses and beans PublicationsShow
DaidzeinSoy beanSoy and soy productsShow
DaidzeinSoy milkSoy and soy productsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Daidzein Daidzein 7-O-sulfatehumanplasma, urinehost metabolism1h-3h50-200 nmol/LNot AvailableC15H10O7S334.014723836 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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