Pratensein
precursor
Showing entry for Pratensein
Identification
- PhytoHub ID
- PHUB003035
- Name
- Pratensein
- Systematic Name
- 3',5,7-trihydroxy-4'-methoxyisoflavone
- Synonyms
- 3'-hydroxy-biochanin A
- CAS Number
- 2284-31-3
- Average Mass
- 300.266
- Monoisotopic Mass
- 300.063388106
- Chemical Formula
- C16H12O6
- IUPAC Name
- Not Available
- InChI Key
- FPIOBTBNRZPWJW-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3
- SMILES
COC1=C(O)C=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O
- Structure
Structure for Pratensein
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Isoflavones
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (110.0362272,1.060519403);(122.0362272,1.421664003);(123.0440518,1.208440785);(136.0154921,1.201739611);(136.0518764,1.040316581);(137.0233167,1.416340201);(138.0311413,1.158384543);(147.0440518,1.159521645);(148.0518764,1.895618924);(149.059701,1.53098813);(152.0104062,0.9043625205);(153.0182308,1.0024544);(162.0311413,0.9330790843);(164.0467905,0.9202028734);(216.0417046,1.299112303);(230.0573538,1.368256004);(256.0366187,2.776259703);(257.0444433,3.271955069);(258.0522679,1.863571067);(259.0600925,1.018593475);(270.0522679,3.116049382);(271.0600925,2.17905849);(272.0679171,8.865346128);(273.0713126,1.52114745);(282.0522679,2.428991056);(283.0600925,2.461819636);(284.0315328,2.506507928);(285.0393574,3.191551532);(299.0550066,1.592671178);(300.0628312,7.785266439);(301.0662259,1.425889903) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (73.04679982,4.555540929);(75.02606472,1.09966869);(115.0573631,3.697322464);(205.0679264,1.289434456);(220.0914002,0.9543767704);(221.0628405,1.222361384);(221.0992248,2.717767129);(237.0761518,1.883623329);(237.0941389,2.665538163);(252.0996256,0.8526318189);(253.0710659,2.717242561);(268.0945397,0.9644238307);(269.1023643,1.96046348);(297.0972784,1.622497765);(402.1313155,1.288322263);(403.1391401,1.573079829);(426.1313155,0.6476895117);(427.1391401,0.6806260924);(442.1262296,0.8600331398);(443.1340542,3.482201007);(444.1363646,1.232123768);(444.1418788,3.643353332);(445.1441909,1.289691647);(445.1497034,1.677858772);(486.1708393,0.8290405637);(488.1864885,1.694489381);(489.1885399,0.724957084);(500.1501042,1.297010427);(501.1579288,9.257636793);(502.1599776,3.960019081);(503.1584397,1.844290004) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (110.0362272,1.060519403);(122.0362272,1.421664003);(123.0440518,1.208440785);(136.0154921,1.201739611);(136.0518764,1.040316581);(137.0233167,1.416340201);(138.0311413,1.158384543);(147.0440518,1.159521645);(148.0518764,1.895618924);(149.059701,1.53098813);(152.0104062,0.9043625205);(153.0182308,1.0024544);(162.0311413,0.9330790843);(164.0467905,0.9202028734);(216.0417046,1.299112303);(230.0573538,1.368256004);(256.0366187,2.776259703);(257.0444433,3.271955069);(258.0522679,1.863571067);(259.0600925,1.018593475);(270.0522679,3.116049382);(271.0600925,2.17905849);(272.0679171,8.865346128);(273.0713126,1.52114745);(282.0522679,2.428991056);(283.0600925,2.461819636);(284.0315328,2.506507928);(285.0393574,3.191551532);(299.0550066,1.592671178);(300.0628312,7.785266439);(301.0662259,1.425889903) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (110.0362272,1.060519403);(122.0362272,1.421664003);(123.0440518,1.208440785);(136.0154921,1.201739611);(136.0518764,1.040316581);(137.0233167,1.416340201);(138.0311413,1.158384543);(147.0440518,1.159521645);(148.0518764,1.895618924);(149.059701,1.53098813);(152.0104062,0.9043625205);(153.0182308,1.0024544);(162.0311413,0.9330790843);(164.0467905,0.9202028734);(216.0417046,1.299112303);(230.0573538,1.368256004);(256.0366187,2.776259703);(257.0444433,3.271955069);(258.0522679,1.863571067);(259.0600925,1.018593475);(270.0522679,3.116049382);(271.0600925,2.17905849);(272.0679171,8.865346128);(273.0713126,1.52114745);(282.0522679,2.428991056);(283.0600925,2.461819636);(284.0315328,2.506507928);(285.0393574,3.191551532);(299.0550066,1.592671178);(300.0628312,7.785266439);(301.0662259,1.425889903) | |
| LC-MS/MS | LC-ESI-QFT | positive | low | View Spectrum | (149.0232,0.3778040142);(153.0181,2.74695002);(175.0389,0.3266430539);(189.0545,0.2912239276);(197.0595,0.5706414797);(213.0544,0.5667060213);(217.0495,0.2754820937);(241.0494,9.208972845);(245.0807,2.522628886);(255.065,0.2676111767);(269.0444,17.32782369);(273.0756,1.530893349);(283.06,0.3935458481);(286.047,24.23848878);(301.0704,39.35458481) | |
| LC-MS/MS | LC-ESI-IT | positive | low | View Spectrum | (149.0069,0.8603301363);(153.0253,5.581854855);(175.084,0.4898530441);(188.965,0.2511011402);(197.0736,0.6339274688);(213.0426,0.518667929);(217.0466,0.2840324373);(241.0623,11.15136047);(245.1279,2.646853003);(255.0613,0.3293129708);(269.0493,33.00127609);(273.0971,2.321656444);(283.1618,0.4281068621);(286.0574,41.16412135);(301.1277,0.3375457951) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.0278435905);(47.04968984,0.0191146914);(57.03403978,0.0874539858);(68.99765427,0.0116830307);(71.04968984,0.1917738041);(73.0289544,0.0612480491);(81.03403978,0.0121883099);(93.03403978,0.0660945658);(123.0446045,9.596806311);(149.0602545,0.1816922557);(153.0187836,0.6386973108);(161.023869,0.0213345385);(165.0551691,0.0331542674);(179.0344337,0.6977451288);(203.0344337,0.1576999286);(205.0500838,0.024483045);(227.0344337,0.0224844655);(229.0500838,0.0187099612);(231.0293483,0.0653299812);(241.0500838,0.0062296846);(245.0449984,0.0411395223);(253.0500838,0.0159424263);(255.0293483,0.026728452);(257.0449984,0.1491480885);(259.0606485,0.1824075604);(267.0293483,0.0121150369);(271.0606485,0.686000772);(275.0555631,0.1186347462);(283.0606485,1.887968647);(285.039913,0.6786194574);(301.0712131,84.25952839) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (47.04968984,0.5710862735);(51.0234751,0.1215938765);(57.03403978,0.5206800813);(68.99765427,0.1636480577);(71.04968984,0.3755523479);(81.03403978,0.1568453641);(93.03403978,0.6486042208);(123.0446045,22.12535655);(149.0602545,0.3120912587);(153.0187836,0.9644639569);(161.023869,0.0894014318);(165.0551691,0.1340986553);(179.0344337,1.146109942);(185.023869,0.0613123004);(187.0395191,0.1972133087);(203.0344337,2.619892034);(205.0500838,1.034201736);(227.0344337,0.3335936452);(229.0500838,0.3165197754);(231.0293483,0.1103099543);(245.0449984,0.0844080951);(253.0500838,0.1360405215);(255.0293483,0.1746683717);(257.0449984,1.66684146);(259.0606485,1.318379912);(267.0293483,0.058010472);(271.0606485,1.109217041);(275.0555631,0.3968743497);(283.0606485,2.88379622);(285.039913,1.425071488);(301.0712131,58.7441173) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,0.7829794636);(51.0234751,10.60052546);(67.01838972,1.738100469);(68.99765427,2.255249602);(77.03912516,1.074040149);(81.03403978,2.590430715);(85.0289544,2.113988643);(93.03403978,9.977507925);(111.008219,1.18803068);(119.0496898,0.9567636108);(123.0446045,25.00959506);(133.0289544,1.872717092);(137.023869,0.8918880082);(149.0602545,1.982473653);(153.0187836,9.79161865);(161.023869,1.043480015);(179.0344337,1.215935563);(185.023869,0.8880839077);(203.0344337,1.870344387);(211.0395191,1.485208095);(227.0344337,1.607808754);(229.0500838,3.484810196);(253.0500838,1.482341145);(255.0293483,0.8119375359);(257.0449984,0.8793554132);(259.0606485,0.8455018335);(267.0293483,2.081715039);(271.0606485,1.499211009);(283.0606485,2.834445598);(285.039913,3.651441735);(301.0712131,1.492470588) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.0648213319);(41.00273965,0.0756806913);(43.01838972,0.0178467683);(55.01838972,0.2663280537);(69.03403978,0.0454486382);(71.01330434,0.0578959698);(97.0289544,0.0526929287);(121.0289544,0.040031216);(135.008219,0.0075821987);(147.0446045,0.2585480908);(151.0031336,0.626976924);(159.008219,0.0635965493);(163.0395191,0.1922628814);(177.0187836,2.896069263);(201.0187836,0.0384276457);(203.0344337,0.0201319776);(225.0187836,0.0043375014);(227.0344337,0.0721445943);(229.0136983,0.0168618183);(231.0657338,0.0163696081);(243.0293483,0.0650546855);(251.0344337,0.0112993088);(253.0136983,0.0094133031);(255.0293483,0.0378831363);(257.0449984,0.2934267825);(265.0136983,0.0090532201);(269.0449984,0.3026069003);(273.039913,0.499183249);(281.0449984,0.7358697712);(283.0242629,0.9967044999);(299.0555631,92.20545049) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.1489542551);(41.00273965,0.1579149825);(55.01838972,0.1445681299);(69.03403978,0.1003590231);(71.01330434,0.0394346477);(91.01838972,0.1098717478);(97.0289544,0.0652218118);(121.0289544,0.5018011753);(135.008219,0.6322250471);(147.0446045,0.4544047089);(151.0031336,1.31355197);(159.008219,1.207713904);(163.0395191,0.0862888913);(177.0187836,22.5349251);(201.0187836,0.2970607991);(225.0187836,0.1381684085);(227.0344337,0.9456236244);(229.0136983,0.1030377687);(231.0657338,0.0598199538);(241.0136983,0.1706499727);(243.0293483,0.8212744628);(251.0344337,0.1512905228);(253.0136983,0.6306479506);(255.0293483,0.8923029209);(257.0449984,2.22898842);(265.0136983,0.0820914587);(269.0449984,1.916259625);(273.039913,0.7886377887);(281.0449984,1.060439321);(283.0242629,10.20703913);(299.0555631,52.00943248) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,2.718750801);(55.01838972,2.077030125);(71.01330434,0.9689472901);(75.0234751,0.8743055076);(83.01330434,2.603558706);(91.01838972,2.600109007);(109.0289544,1.790108413);(117.0340398,0.9047738749);(131.0133043,2.460968276);(135.008219,6.625883457);(147.0446045,2.220715567);(151.0031336,12.8256295);(159.008219,1.816309875);(177.0187836,9.664745335);(185.023869,1.282816212);(187.0395191,1.155872803);(201.0187836,1.97409242);(215.0344337,3.266825412);(225.0187836,1.245018659);(227.0344337,5.275260917);(229.0136983,0.8644434878);(241.0136983,4.213250808);(243.0293483,1.466144971);(251.0344337,0.921737918);(253.0136983,3.431237302);(255.0293483,1.586026228);(257.0449984,2.901866008);(265.0136983,2.604233958);(269.0449984,2.382966862);(283.0242629,13.43958836);(299.0555631,1.836781941) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0);(301.07066,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (68.99711,10.07);(75.02293,13.44);(77.03858,10.2);(111.04406,14.0);(137.02332,15.43);(137.02332,15.43);(153.01824,55.23);(153.01824,55.23);(153.01824,55.23);(155.03389,17.44);(155.03389,17.44);(155.03389,17.44);(191.03389,10.9);(191.03389,10.9);(191.03389,10.9);(191.03389,10.9);(201.01824,10.46);(201.05462,12.56);(201.05462,12.56);(201.05462,12.56);(201.05462,12.56);(211.03897,14.78);(211.03897,14.78);(215.03389,22.63);(215.03389,22.63);(215.03389,22.63);(215.03389,22.63);(217.04954,28.18);(217.04954,28.18);(217.04954,28.18);(217.04954,28.18);(225.01824,10.4);(225.01824,10.4);(227.03389,100.0);(227.03389,100.0);(227.03389,100.0);(227.03389,100.0);(227.03389,100.0);(227.03389,100.0);(227.03389,100.0);(227.03389,100.0);(229.04954,99.37);(229.04954,99.37);(229.04954,99.37);(229.04954,99.37);(229.04954,99.37);(229.04954,99.37);(229.04954,99.37);(229.04954,99.37);(229.04954,99.37);(229.04954,99.37);(229.04954,99.37);(229.04954,99.37);(229.04954,99.37);(231.06519,22.55);(231.06519,22.55);(231.06519,22.55);(231.06519,22.55);(231.06519,22.55);(231.06519,22.55);(231.06519,22.55);(231.06519,22.55);(231.06519,22.55);(231.06519,22.55);(231.06519,22.55);(239.03389,10.91);(239.03389,10.91);(255.0288,16.39);(255.0288,16.39);(255.0288,16.39);(255.0288,16.39);(255.0288,16.39);(255.0288,16.39);(255.0288,16.39);(255.06519,21.89);(255.06519,21.89);(255.06519,21.89);(255.06519,21.89);(255.06519,21.89);(255.06519,21.89);(257.04445,24.57);(257.04445,24.57);(257.04445,24.57);(257.04445,24.57);(257.04445,24.57);(257.04445,24.57);(257.04445,24.57);(257.04445,24.57);(259.0601,21.87);(259.0601,21.87);(259.0601,21.87);(259.0601,21.87);(259.0601,21.87);(259.0601,21.87);(271.0601,19.81);(271.0601,19.81);(271.0601,19.81);(271.0601,19.81);(271.0601,19.81);(271.0601,19.81);(271.0601,19.81);(271.0601,19.81);(283.0601,26.14);(283.0601,26.14);(283.0601,26.14);(283.0601,26.14);(283.0601,26.14);(283.0601,26.14);(283.0601,26.14);(283.0601,26.14);(283.0601,26.14);(283.0601,26.14);(283.0601,26.14);(283.0601,26.14);(285.03936,12.79);(285.03936,12.79);(285.03936,12.79);(285.03936,12.79);(285.03936,12.79);(285.03936,12.79);(285.03936,12.79);(285.03936,12.79);(285.03936,12.79);(285.03936,12.79);(285.03936,12.79);(285.03936,12.79) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (299.05611,100.0);(299.05611,100.0);(299.05611,100.0);(299.05611,100.0);(299.05611,100.0);(299.05611,100.0);(299.05611,100.0);(299.05611,100.0);(299.05611,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (257.04555,5.85);(257.04555,5.85);(257.04555,5.85);(257.04555,5.85);(257.04555,5.85);(257.04555,5.85);(257.04555,5.85);(257.04555,5.85);(257.04555,5.85);(257.04555,5.85);(257.04555,5.85);(257.04555,5.85);(283.02481,14.31);(283.02481,14.31);(283.02481,14.31);(283.02481,14.31);(283.02481,14.31);(283.02481,14.31);(283.02481,14.31);(283.02481,14.31);(283.02481,14.31);(299.05611,100.0);(299.05611,100.0);(299.05611,100.0);(299.05611,100.0);(299.05611,100.0);(299.05611,100.0);(299.05611,100.0);(299.05611,100.0);(299.05611,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (119.01385,9.97);(119.01385,9.97);(135.00877,17.22);(135.00877,17.22);(135.00877,17.22);(135.00877,17.22);(135.00877,17.22);(201.01933,98.87);(201.01933,98.87);(201.01933,98.87);(201.01933,98.87);(201.01933,98.87);(203.03498,29.74);(203.03498,29.74);(203.03498,29.74);(203.03498,29.74);(203.03498,29.74);(203.03498,29.74);(211.00368,9.46);(213.01933,55.56);(213.01933,55.56);(213.01933,55.56);(213.01933,55.56);(215.03498,26.1);(215.03498,26.1);(215.03498,26.1);(215.03498,26.1);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(227.03498,100.0);(241.01425,61.83);(241.01425,61.83);(241.01425,61.83);(241.01425,61.83);(253.01425,52.28);(253.01425,52.28);(253.01425,52.28);(253.01425,52.28);(253.01425,52.28);(253.01425,52.28);(253.01425,52.28);(255.0299,30.59);(255.0299,30.59);(255.0299,30.59);(255.0299,30.59);(255.0299,30.59);(255.0299,30.59);(255.0299,30.59);(255.0299,30.59);(255.0299,30.59);(255.0299,30.59);(255.0299,30.59);(255.0299,30.59);(255.0299,30.59);(255.0299,30.59);(255.0299,30.59);(257.04555,42.28);(257.04555,42.28);(257.04555,42.28);(257.04555,42.28);(257.04555,42.28);(257.04555,42.28);(257.04555,42.28);(257.04555,42.28);(257.04555,42.28);(257.04555,42.28);(257.04555,42.28);(257.04555,42.28);(266.99351,12.64);(283.02481,19.15);(283.02481,19.15);(283.02481,19.15);(283.02481,19.15);(283.02481,19.15);(283.02481,19.15);(283.02481,19.15);(283.02481,19.15);(283.02481,19.15) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Red clover | Pulses and beans | 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