Pseudobaptigenin
precursor
Showing entry for Pseudobaptigenin
Identification
- PhytoHub ID
- PHUB003036
- Name
- Pseudobaptigenin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 90-29-9
- Average Mass
- 282.251
- Monoisotopic Mass
- 282.052823422
- Chemical Formula
- C16H10O5
- IUPAC Name
- 3-(2H-1,3-benzodioxol-5-yl)-7-hydroxy-4H-chromen-4-one
- InChI Key
- KNJNBKINYHZUGC-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2
- SMILES
OC1=CC2=C(C=C1)C(=O)C(=CO2)C1=CC2=C(OCO2)C=C1
- Structure
Structure for Pseudobaptigenin
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 1
- Polar Surface Area
- 64.99000000000001
- Refractivity
- 73.48800000000001
- Polarizability
- 28.21067778522132
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.64731345698964
- pKa (strongest acidic)
- 6.477841363541507
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- 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 | (39.02292522,0.9719550886);(94.00492882,3.184005238);(94.04131312,2.096830574);(96.02057802,1.482479598);(97.02840262,0.9084197871);(120.020578,3.89595419);(121.0284026,2.069108309);(134.0362272,1.608394123);(135.0440518,0.8511749631);(136.0154921,1.459889917);(137.0233167,1.141469837);(144.020578,0.9830858249);(145.0284026,1.427552524);(146.0362272,2.983374183);(147.0440518,1.826771962);(160.0154921,0.8194985592);(161.0233167,0.8816392852);(162.0311413,1.658833198);(163.0389659,1.163784784);(224.0467905,1.166213057);(238.0260554,0.8704939944);(238.0624397,1.496038304);(240.0417046,1.354878615);(252.0417046,1.20410217);(253.0495292,0.8804860896);(254.0209695,0.852235596);(254.0573538,17.30524046);(255.0607424,2.957614229);(256.0366187,1.568339283);(282.0522679,8.725914591);(283.0556562,1.592282287) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (71.03115062,0.9396090191);(73.04679982,10.74182942);(74.04796012,0.9191379153);(94.00492882,0.9971692238);(145.0284026,1.330020373);(146.0362272,2.061229185);(147.0440518,2.851764687);(149.0417139,1.279905352);(161.0233167,1.78600328);(162.0311413,1.161063428);(163.0389659,2.265844558);(166.0808369,0.8940420524);(177.036628,1.177055428);(193.0679264,1.233317932);(253.0495292,1.35695405);(254.0573538,0.8263915344);(282.0522679,2.350846707);(283.0600925,1.51937932);(309.0577546,2.284755851);(311.0370195,1.227661948);(311.0734038,3.946984764);(312.0760076,0.9657514632);(324.0812284,1.804446842);(325.089053,1.72649392);(326.0604933,0.9163371249);(326.0968776,3.955210729);(327.0995207,1.01381861);(338.0604933,1.012226097);(339.0683179,3.430581484);(340.0709569,0.8790852663);(354.0917917,1.680499124) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (39.02292522,0.9719550886);(94.00492882,3.184005238);(94.04131312,2.096830574);(96.02057802,1.482479598);(97.02840262,0.9084197871);(120.020578,3.89595419);(121.0284026,2.069108309);(134.0362272,1.608394123);(135.0440518,0.8511749631);(136.0154921,1.459889917);(137.0233167,1.141469837);(144.020578,0.9830858249);(145.0284026,1.427552524);(146.0362272,2.983374183);(147.0440518,1.826771962);(160.0154921,0.8194985592);(161.0233167,0.8816392852);(162.0311413,1.658833198);(163.0389659,1.163784784);(224.0467905,1.166213057);(238.0260554,0.8704939944);(238.0624397,1.496038304);(240.0417046,1.354878615);(252.0417046,1.20410217);(253.0495292,0.8804860896);(254.0209695,0.852235596);(254.0573538,17.30524046);(255.0607424,2.957614229);(256.0366187,1.568339283);(282.0522679,8.725914591);(283.0556562,1.592282287) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (112.9863,2.0);(146.9625,2.0);(161.0242,2.0);(174.9557,3.0);(242.9446,2.0);(248.9578,2.0);(252.0424,4.0);(253.0512,42.0);(254.0529,7.0);(279.0305,2.0);(281.0232,3.0);(281.0461,999.0);(282.0494,190.0);(283.0509,26.0);(284.0538,4.0);(304.9141,2.0);(349.0367,3.0);(380.9699,4.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (223.0412,30.0);(224.0493,26.0);(225.0571,46.0);(251.0366,46.0);(252.0442,85.0);(253.0528,999.0);(254.0562,102.0);(279.0324,27.0);(281.0477,563.0);(282.051,64.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (117.0357,49.0);(132.0237,55.0);(133.0302,93.0);(135.0101,85.0);(161.0247,24.0);(167.0531,23.0);(169.0665,31.0);(180.0616,24.0);(181.0661,21.0);(185.0614,23.0);(195.0467,59.0);(196.0539,49.0);(197.063,52.0);(208.0548,63.0);(209.0631,86.0);(211.0418,31.0);(223.0422,320.0);(224.0489,311.0);(225.0569,215.0);(226.0541,46.0);(235.0414,21.0);(237.058,23.0);(251.0366,198.0);(252.0449,225.0);(253.0526,999.0);(254.0565,203.0);(255.0594,31.0);(279.0331,31.0);(281.0477,89.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (112.9863,2.0);(146.9625,2.0);(161.0242,2.0);(174.9557,3.0);(242.9446,2.0);(248.9578,2.0);(252.0424,4.0);(253.0512,42.0);(254.0529,7.0);(279.0305,2.0);(281.0232,3.0);(281.0461,999.0);(282.0494,190.0);(283.0509,26.0);(284.0538,4.0);(304.9141,2.0);(349.0367,3.0);(380.9699,4.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (223.0412,30.0);(224.0493,26.0);(225.0571,46.0);(251.0366,46.0);(252.0442,85.0);(253.0528,999.0);(254.0562,102.0);(279.0324,27.0);(281.0477,563.0);(282.051,64.0) | |
| LC-MS/MS | ESI-TOF | Negative | Not Available | View Spectrum | (117.0357,49.0);(132.0237,55.0);(133.0302,93.0);(135.0101,85.0);(161.0247,24.0);(167.0531,23.0);(169.0665,31.0);(180.0616,24.0);(181.0661,21.0);(185.0614,23.0);(195.0467,59.0);(196.0539,49.0);(197.063,52.0);(208.0548,63.0);(209.0631,86.0);(211.0418,31.0);(223.0422,320.0);(224.0489,311.0);(225.0569,215.0);(226.0541,46.0);(235.0414,21.0);(237.058,23.0);(251.0366,198.0);(252.0449,225.0);(253.0526,999.0);(254.0565,203.0);(255.0594,31.0);(279.0331,31.0);(281.0477,89.0) | |
| LC-MS/MS | LC-ESI-TOF | negative | Not Available | View Spectrum | (223.0412,3.003003);(224.0493,2.602603);(225.0571,4.604605);(251.0366,4.604605);(252.0442,8.508509);(253.0528,100.0);(254.0562,10.21021);(279.0324,2.702703);(281.0477,56.356356);(282.051,6.406406) | |
| LC-MS/MS | LC-ESI-TOF | negative | Not Available | View Spectrum | (117.0357,4.904905);(132.0237,5.505506);(133.0302,9.309309);(135.0101,8.508509);(161.0247,2.402402);(167.0531,2.302302);(169.0665,3.103103);(180.0616,2.402402);(181.0661,2.102102);(185.0614,2.302302);(195.0467,5.905906);(196.0539,4.904905);(197.063,5.205205);(208.0548,6.306306);(209.0631,8.608609);(211.0418,3.103103);(223.0422,32.032032);(224.0489,31.131131);(225.0569,21.521522);(226.0541,4.604605);(235.0414,2.102102);(237.058,2.302302);(251.0366,19.81982);(252.0449,22.522523);(253.0526,100.0);(254.0565,20.32032);(255.0594,3.103103);(279.0331,3.103103);(281.0477,8.908909) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (117.0357,4.9);(132.0237,5.51);(133.0302,9.31);(135.0101,8.51);(161.0247,2.4);(167.0531,2.3);(169.0665,3.1);(180.0616,2.4);(181.0661,2.1);(185.0614,2.3);(195.0467,5.91);(196.0539,4.9);(197.063,5.21);(208.0548,6.31);(209.0631,8.61);(211.0418,3.1);(223.0422,32.03);(224.0489,31.13);(225.0569,21.52);(226.0541,4.6);(235.0414,2.1);(237.058,2.3);(251.0366,19.82);(252.0449,22.52);(253.0526,100.0);(254.0565,20.32);(255.0594,3.1);(279.0331,3.1);(281.0477,8.91) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (223.0412,3.0);(224.0493,2.6);(225.0571,4.6);(251.0366,4.6);(252.0442,8.51);(253.0528,100.0);(254.0562,10.21);(279.0324,2.7);(281.0477,56.36);(282.051,6.41) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.0549908847);(44.99765427,0.1415978039);(51.0234751,0.0005551732);(67.01838972,0.0001011047);(68.99765427,0.0000810474);(69.03403978,0.0002036248);(71.01330434,0.0001328195);(92.99765427,0.0000830076);(95.01330434,0.0003862349);(97.0289544,0.0620158017);(103.0547752,0.0001886858);(111.008219,0.0000795308);(117.0340398,0.0000242439);(119.0496898,0.0000246582);(121.0289544,0.005269608);(133.0289544,0.0003463407);(137.023869,0.7110384338);(145.0289544,0.000265706);(147.0446045,0.2047319033);(161.023869,0.000033692);(163.0395191,0.0371617054);(187.0395191,0.3012231501);(191.0344337,0.0000401845);(197.0602545,0.0001188414);(211.0395191,0.0001702954);(213.0551691,0.0003127297);(239.0708192,0.2538029507);(241.0500838,0.1728006318);(257.0449984,0.0867897409);(257.0449984,0.0438942458);(283.0606485,97.92153522) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,0.2644592665);(44.99765427,0.170962976);(51.0234751,0.0059232524);(67.01838972,0.0016250755);(68.99765427,0.0010160887);(69.03403978,0.0024526934);(71.01330434,0.0007530347);(79.01838972,0.0006418549);(91.01838972,0.0019874121);(92.99765427,0.0016052589);(95.01330434,0.0176026246);(97.0289544,0.2660980311);(103.0547752,0.0013716267);(111.008219,0.0014389596);(121.0289544,0.0696906609);(133.0289544,0.0039888458);(137.023869,1.275775981);(145.0289544,0.0046510065);(147.0446045,0.4582298296);(161.023869,0.0012430244);(163.0395191,0.1945240547);(187.0395191,1.085465482);(191.0344337,0.0014389874);(197.0602545,0.0029093254);(211.0395191,0.0054156583);(213.0551691,0.0107079692);(239.0708192,0.6978490958);(241.0500838,0.8040451596);(257.0449984,0.6257818582);(257.0449984,0.4315178382);(283.0606485,93.58882707) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,0.7048282775);(44.99765427,1.125370249);(51.0234751,3.640650847);(67.01838972,1.877771273);(68.99765427,0.2234256352);(69.03403978,2.100019443);(71.01330434,0.4477342213);(79.01838972,0.6251183816);(91.01838972,0.7356063332);(92.99765427,1.488973701);(95.01330434,4.947356999);(103.0547752,4.34535369);(111.008219,0.3106458882);(117.0340398,0.8149568208);(119.0496898,0.9003395464);(121.0289544,4.119896886);(133.0289544,1.270510941);(137.023869,22.21384786);(145.0289544,1.037056613);(147.0446045,9.841627739);(163.0395191,2.470746349);(187.0395191,5.767221119);(191.0344337,0.3341722663);(197.0602545,1.158927693);(211.0395191,0.7737444294);(213.0551691,2.179131825);(239.0708192,11.26682285);(241.0500838,3.307024591);(257.0449984,0.5448073545);(257.0449984,0.7217197247);(283.0606485,8.704590447) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (25.00782503,0.0013149675);(29.00273965,0.0002098865);(41.00273965,0.0643298363);(44.99765427,0.0008795513);(49.00782503,0.0008766879);(51.0234751,0.000163025);(65.00273965,0.0002565856);(67.01838972,0.0001145392);(68.99765427,0.000003834);(92.99765427,0.0005674054);(95.01330434,0.1319685986);(101.0391252,0.0003710113);(108.9925689,0.0003196178);(115.0183897,0.0002493774);(117.0340398,0.0003974982);(119.0133043,0.0028045517);(131.0133043,0.0004686929);(135.008219,0.6497865476);(145.0289544,0.2707829195);(161.023869,0.1999673224);(185.023869,0.0096369488);(189.0187836,0.000023444);(195.0446045,0.0000701238);(209.023869,0.002471621);(211.0395191,0.000538831);(213.0187836,0.000081077);(225.0187836,0.0005536279);(237.0551691,0.4854221781);(239.0344337,0.0408873938);(255.0293483,0.5796292984);(281.0449984,97.554853) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (25.00782503,0.0082485647);(41.00273965,0.0706672694);(44.99765427,0.0011449272);(49.00782503,0.0060869604);(51.0234751,0.0003441639);(65.00273965,0.001967319);(67.01838972,0.0022858774);(92.99765427,0.014012514);(95.01330434,0.0997678554);(101.0391252,0.0030258007);(108.9925689,0.0021581859);(115.0183897,0.0004892614);(117.0340398,0.0009224613);(119.0133043,0.3164444381);(121.0289544,0.0008430841);(131.0133043,0.0011547313);(135.008219,1.808046438);(143.0133043,0.0002830865);(145.0289544,0.7475238481);(161.023869,0.1356616392);(185.023869,0.03686808);(189.0187836,0.0026760728);(195.0446045,0.0086357708);(209.023869,0.0212882228);(211.0395191,0.0033135721);(213.0187836,0.0053618247);(225.0187836,0.0089501492);(237.0551691,1.334042634);(239.0344337,1.424938435);(255.0293483,1.147119039);(281.0449984,92.78572777) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,0.2418532224);(29.00273965,0.2553077545);(41.00273965,4.227115625);(49.00782503,1.543155087);(65.00273965,1.210485246);(67.01838972,3.291423715);(68.99765427,0.2191438683);(77.00273965,0.5432252105);(89.00273965,0.1774813878);(92.99765427,3.284304692);(95.01330434,2.01014856);(101.0391252,2.385221743);(108.9925689,0.1714202625);(115.0183897,0.1677504747);(117.0340398,0.5841561913);(119.0133043,8.041035136);(135.008219,15.52197485);(143.0133043,0.2283436311);(145.0289544,16.74785116);(161.023869,2.020884912);(185.023869,1.189394228);(189.0187836,0.6346007287);(195.0446045,0.7098343144);(209.023869,0.8777915453);(211.0395191,0.5880922765);(213.0187836,0.9103615794);(225.0187836,0.4410271659);(237.0551691,5.861401951);(239.0344337,5.682787218);(255.0293483,5.57155537);(281.0449984,14.6608709) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (281.04555,100.0);(281.04555,100.0);(281.04555,100.0);(281.04555,100.0);(281.04555,100.0);(281.04555,100.0);(281.04555,100.0);(281.04555,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (253.05063,29.64);(253.05063,29.64);(253.05063,29.64);(253.05063,29.64);(253.05063,29.64);(253.05063,29.64);(253.05063,29.64);(253.05063,29.64);(253.05063,29.64);(253.05063,29.64);(253.05063,29.64);(253.05063,29.64);(253.05063,29.64);(253.05063,29.64);(253.05063,29.64);(253.05063,29.64);(253.05063,29.64);(253.05063,29.64);(253.05063,29.64);(253.05063,29.64);(253.05063,29.64);(281.04555,100.0);(281.04555,100.0);(281.04555,100.0);(281.04555,100.0);(281.04555,100.0);(281.04555,100.0);(281.04555,100.0);(281.04555,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (93.03459,16.73);(93.03459,16.73);(93.03459,16.73);(93.03459,16.73);(147.04515,16.0);(161.02442,30.68);(161.02442,30.68);(161.02442,30.68);(161.02442,30.68);(161.02442,30.68);(161.02442,30.68);(185.02442,10.84);(185.02442,10.84);(185.02442,10.84);(185.02442,10.84);(185.02442,10.84);(211.04007,34.35);(211.04007,34.35);(211.04007,34.35);(211.04007,34.35);(225.05572,22.39);(225.05572,22.39);(225.05572,22.39);(225.05572,22.39);(225.05572,22.39);(225.05572,22.39);(239.03498,97.33);(239.03498,97.33);(239.03498,97.33);(239.03498,97.33);(239.03498,97.33);(239.03498,97.33);(239.03498,97.33);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(253.05063,100.0);(281.04555,72.71);(281.04555,72.71);(281.04555,72.71);(281.04555,72.71);(281.04555,72.71);(281.04555,72.71);(281.04555,72.71);(281.04555,72.71) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (283.0601,100.0);(283.0601,100.0);(283.0601,100.0);(283.0601,100.0);(283.0601,100.0);(283.0601,100.0);(283.0601,100.0);(283.0601,100.0);(283.0601,100.0);(283.0601,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (283.0601,100.0);(283.0601,100.0);(283.0601,100.0);(283.0601,100.0);(283.0601,100.0);(283.0601,100.0);(283.0601,100.0);(283.0601,100.0);(283.0601,100.0);(283.0601,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (95.04914,12.37);(95.04914,12.37);(95.04914,12.37);(95.04914,12.37);(97.02841,6.09);(97.02841,6.09);(97.02841,6.09);(121.02841,6.54);(121.02841,6.54);(145.02841,7.61);(145.02841,7.61);(161.02332,7.04);(161.02332,7.04);(161.02332,7.04);(189.01824,6.3);(211.07536,5.8);(211.07536,5.8);(211.07536,5.8);(213.05462,10.36);(213.05462,10.36);(213.05462,10.36);(213.05462,10.36);(213.05462,10.36);(225.05462,27.14);(225.05462,27.14);(225.05462,27.14);(225.05462,27.14);(225.05462,27.14);(225.05462,27.14);(225.05462,27.14);(227.07027,27.72);(227.07027,27.72);(227.07027,27.72);(227.07027,27.72);(227.07027,27.72);(227.07027,27.72);(227.07027,27.72);(227.07027,27.72);(227.07027,27.72);(237.05462,8.27);(237.05462,8.27);(237.05462,8.27);(237.05462,8.27);(237.05462,8.27);(237.05462,8.27);(239.07027,36.37);(239.07027,36.37);(239.07027,36.37);(239.07027,36.37);(239.07027,36.37);(239.07027,36.37);(239.07027,36.37);(239.07027,36.37);(239.07027,36.37);(253.04954,35.0);(253.04954,35.0);(253.04954,35.0);(253.04954,35.0);(253.04954,35.0);(253.04954,35.0);(253.04954,35.0);(253.04954,35.0);(253.04954,35.0);(253.04954,35.0);(253.04954,35.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(255.06519,100.0);(281.04445,11.29);(281.04445,11.29);(281.04445,11.29);(283.0601,10.18);(283.0601,10.18);(283.0601,10.18);(283.0601,10.18);(283.0601,10.18);(283.0601,10.18);(283.0601,10.18);(283.0601,10.18);(283.0601,10.18);(283.0601,10.18) |
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