Trifolin
precursor
Showing entry for Trifolin
Identification
- PhytoHub ID
- PHUB000728
- Name
- Trifolin
- Systematic Name
- Not Available
- Synonyms
- Kaempferol 3-O-galactoside
- CAS Number
- Not Available
- Average Mass
- 448.38
- Monoisotopic Mass
- 448.100561464
- Chemical Formula
- C21H20O11
- IUPAC Name
- 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
- InChI Key
- JPUKWEQWGBDDQB-MDYSSOIXSA-N
- InChI Identifier
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21?/m0/s1
- SMILES
OC[C@@H]1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O
- Structure
Structure for Trifolin
Calculated Properties
- Solubility (ALOGPS)
- 1.58e+00 g/l
- LogS (ALOGPS)
- -2.45
- LogP (ALOGPS)
- 0.52
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 4
- Polar Surface Area
- 186.37
- Refractivity
- 107.29460000000002
- Polarizability
- 42.092720494432896
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.98109237118166
- pKa (strongest acidic)
- 6.3723484229657545
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- 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
- Flavonols
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavonoid glycosides
- Direct Parent Name
- Flavonoid-3-O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Benzene and substituted derivatives", "Chromones", "Flavones", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Pyranones and derivatives", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Flavone", "Flavonoid-3-o-glycoside", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Polyol", "Primary alcohol", "Pyran", "Pyranone", "Secondary alcohol", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | medium | View Spectrum | (151.0036,0.021);(163.004,0.01);(211.0401,0.012);(227.0345,0.64);(228.0424,0.015);(229.0512,0.042);(239.0348,0.011);(255.029,0.999);(255.2883,0.012);(255.429,0.026);(256.0391,0.142);(257.0477,0.033);(284.0327,0.744);(285.0419,0.219);(447.0928,0.01) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Positive | low | View Spectrum | (68.9993,0.007);(69.0352,0.017);(81.0349,0.012);(85.0299,0.076);(91.0404,0.006);(93.0336,0.005);(97.0299,0.025);(105.0351,0.005);(107.0514,0.005);(109.0302,0.013);(111.0088,0.009);(121.0301,0.036);(127.0413,0.017);(133.0301,0.006);(137.0252,0.011);(145.0531,0.018);(147.0461,0.008);(153.0202,0.06);(157.0675,0.009);(165.0204,0.032);(171.047,0.005);(185.0624,0.006);(213.0575,0.02);(231.0686,0.009);(241.0523,0.01);(258.055,0.014);(259.0617,0.005);(286.985,0.007);(287.0565,0.999);(288.062,0.019);(449.1084,0.014) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | low | View Spectrum | (183.0461,0.086);(227.0359,0.843);(228.0409,0.061);(255.0314,0.908);(256.0389,0.134);(284.034,0.735);(285.0432,0.344);(447.0927,0.999);(448.1042,0.098) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.8060840079);(45.03403978,0.2732673896);(71.01330434,0.2782475121);(73.0289544,0.735339635);(85.0289544,0.3862163171);(95.04968984,0.4965536631);(103.0395191,0.9776780702);(105.0551691,0.3655031611);(133.0500838,0.536824339);(145.0500838,0.6401931445);(147.0657338,0.2839190688);(153.0187836,0.2809839353);(161.0449984,0.3773810889);(163.0606485,2.984577755);(257.0449984,0.4528160482);(269.0449984,2.353612367);(271.0606485,1.612058197);(285.039913,0.7045001136);(287.0555631,39.74068164);(291.0868632,0.4839072205);(293.1025133,0.4839072205);(295.1181633,0.4839072205);(315.0504777,0.2828802681);(355.0665217,0.3241893234);(387.0716071,0.4282014077);(413.0872571,1.548242072);(413.0872571,0.3329405802);(417.0821717,0.3568825581);(419.0978218,0.3663828044);(431.0978218,18.14276832);(449.1083865,22.47935355) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,1.780936784);(45.03403978,0.7137964405);(55.01838972,0.3613259117);(73.0289544,0.3374794562);(95.04968984,0.6519913554);(103.0395191,0.2436295507);(137.023869,0.3332280336);(145.0500838,3.251387987);(147.0657338,0.4453770592);(153.0187836,0.6594676644);(161.0449984,0.3334125888);(163.0606485,3.693389206);(195.0293483,0.3630916242);(243.0293483,0.4350926491);(245.0449984,1.578767859);(255.0293483,0.7577697513);(257.0086129,0.4200179897);(257.0449984,3.834087093);(261.039913,0.3798968631);(269.0449984,12.98171694);(271.0606485,1.254940416);(285.039913,1.923853021);(287.0555631,53.70704567);(327.0504777,0.4128988027);(329.0661278,0.2929591197);(331.0817778,0.2715603643);(387.0716071,0.3985710958);(413.0872571,1.477372235);(419.0978218,0.6433904558);(431.0978218,3.991727814);(449.1083865,2.069818201) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,6.023074743);(45.03403978,1.278005832);(55.01838972,1.401034414);(57.03403978,0.9117436492);(59.01330434,1.041946015);(71.01330434,0.9346646574);(73.0289544,1.394901528);(77.03912516,1.271162261);(79.01838972,0.9368585911);(85.0289544,1.007402476);(87.00821896,2.325056217);(89.02386902,1.409266791);(101.023869,1.158327941);(103.0395191,1.419325278);(105.0551691,0.8645818214);(107.0496898,4.232448652);(121.0289544,3.958887128);(137.023869,5.356299798);(145.0500838,2.529933147);(147.0657338,2.593134116);(153.0187836,7.942446669);(155.0344337,1.250653382);(231.0657338,1.978572004);(245.0449984,2.305932315);(255.0293483,3.343735468);(257.0449984,7.50365608);(269.0449984,13.07952918);(271.0606485,2.853705666);(285.039913,1.827616484);(287.0555631,15.02675015);(387.0716071,0.8393475431) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.7880030041);(45.03403978,0.4683607939);(59.01330434,0.8475979406);(71.01330434,0.531986735);(73.0289544,1.344830825);(85.0289544,0.6432048586);(89.02386902,2.42880859);(93.03403978,1.160609899);(101.023869,0.4043730303);(103.0395191,3.08030755);(119.0344337,0.604626318);(131.0133043,0.6541133403);(133.0500838,2.068442094);(161.0449984,1.638555812);(267.0293483,1.238549894);(285.039913,25.73336075);(295.0817778,0.3976113724);(309.039913,0.5141515269);(311.0766924,0.6762688818);(325.055957,1.679425452);(327.0504777,1.810534545);(329.0661278,0.3811669098);(343.0453923,1.093999215);(345.0610424,0.3722365503);(353.0508716,0.6492244025);(357.0610424,0.7583656426);(373.055957,0.4187359191);(415.0665217,0.4045985593);(417.0821717,1.603833605);(429.0821717,8.658349659);(447.0927364,36.94576633) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.5924191812);(43.01838972,2.916992737);(45.03403978,1.013028096);(59.01330434,1.482143675);(71.01330434,0.6977446888);(73.0289544,3.005498988);(93.03403978,1.418554653);(101.023869,0.8034047206);(103.0395191,1.501150969);(125.023869,0.6786189487);(131.0344337,0.8298804299);(133.0289544,0.5706631083);(133.0500838,1.116915531);(151.0031336,1.419739118);(161.0449984,1.661826759);(229.0500838,1.603830551);(243.0293483,2.024953633);(267.0293483,5.778373083);(269.0449984,1.922562743);(283.0242629,1.157832853);(285.039913,47.32796694);(295.0817778,0.5854767216);(311.0555631,0.6357865782);(327.0504777,1.685529504);(343.0453923,1.380659255);(355.0453923,0.7060787401);(357.0610424,0.7932906734);(415.0665217,0.8461551572);(417.0821717,1.682814045);(429.0821717,6.692040913);(447.0927364,5.468067009) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,2.705549766);(43.01838972,5.76678736);(45.03403978,1.676683335);(56.99765427,1.306796833);(59.01330434,2.976415333);(71.01330434,1.285854808);(73.0289544,1.707637288);(83.01330434,1.378090536);(89.02386902,0.7608434689);(107.0133043,1.026656859);(109.0289544,1.203865226);(119.0133043,1.110757176);(125.023869,2.772395381);(131.0133043,1.4842791);(131.0344337,0.9707938017);(133.0289544,3.40507044);(135.008219,8.401464657);(151.0031336,5.010251618);(153.0187836,1.461867434);(161.0449984,1.403676628);(187.0395191,1.422333416);(201.0187836,1.05509734);(215.0344337,1.636230047);(229.0136983,0.7702997998);(229.0500838,3.337989983);(241.0136983,1.189767934);(243.0293483,7.171866173);(255.0293483,6.216760857);(267.0293483,6.443786056);(283.0242629,3.355750003);(285.039913,19.58438134) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Black tea | Teas and herbal teas | 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