precursor

Showing entry for Kaempferol 3-O-galactoside 7-O-rhamnoside

Identification

PhytoHub ID
PHUB000680
Name
Kaempferol 3-O-galactoside 7-O-rhamnoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
594.522
Monoisotopic Mass
594.158470266
Chemical Formula
C27H30O15
IUPAC Name
5-hydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one
InChI Key
JYXSWDCPHRTYGU-VYARGGPUSA-N
InChI Identifier
InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(38-9)39-12-6-13(30)16-14(7-12)40-24(10-2-4-11(29)5-3-10)25(19(16)33)42-27-23(37)21(35)18(32)15(8-28)41-27/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18-,20+,21-,22+,23+,26-,27-/m0/s1
SMILES
C[C@@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.61e+00 g/l
LogS (ALOGPS)
-2.36
LogP (ALOGPS)
-0.18
Hydrogen Acceptors
15
Hydrogen Donors
9
Rotatable Bond Count
6
Polar Surface Area
245.28999999999994
Refractivity
137.89529999999996
Polarizability
57.260292289051996
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6122003587144005
pKa (strongest acidic)
7.083349784459057
Number of Rings
5
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(287.05267,0.05505506);(288.05438,0.01201201);(371.69205,0.00600601);(403.95511,0.00600601);(433.06387,0.01101101);(433.11197,0.83883884);(434.07678,0.00600601);(434.11725,0.20620621);(435.11838,0.02202202);(449.08444,0.00500501);(449.10443,0.01201201);(450.11816,0.00700701);(595.06476,0.01201201);(595.09839,0.00800801);(595.16589,1.0)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(91.03992,0.01001001);(97.02654,0.01001001);(111.00828,0.00800801);(121.00857,0.00800801);(121.02941,0.01801802);(121.03775,0.00700701);(137.01939,0.00600601);(149.02483,0.00600601);(153.0177,0.01001001);(153.02382,0.01001001);(154.0195,0.00600601);(155.04539,0.00600601);(157.06746,0.00600601);(165.01999,0.03103103);(194.37352,0.00600601);(213.06721,0.00600601);(241.04564,0.01101101);(241.05948,0.00800801);(258.05371,0.01401401);(259.05667,0.01301301);(287.05481,1.0);(288.02289,0.00600601);(288.03235,0.01101101);(288.05798,0.20720721);(288.07858,0.02102102);(289.05826,0.01801802);(470.4678,0.00900901)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(287.0548,1.0);(433.1127,0.27127127);(595.1663,0.08308308)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(61.02983,0.00500501);(85.02648,0.01101101);(109.02816,0.00500501);(127.03001,0.00600601);(210.76109,0.00700701);(236.478,0.00800801);(287.01309,0.01601602);(287.05447,1.0);(288.05191,0.08708709);(288.06287,0.0960961);(289.05151,0.00800801);(289.06656,0.01201201);(290.06598,0.00600601);(433.06665,0.02502503);(433.11285,0.46346346);(434.07745,0.00500501);(434.09631,0.02702703);(434.12207,0.0970971);(435.11264,0.01101101);(435.13544,0.00500501);(595.09973,0.01101101);(595.14362,0.08008008);(595.1626,0.28128128)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(265.47186,0.00500501);(287.05658,0.07307307);(288.05075,0.00600601);(288.06848,0.00700701);(432.98636,0.00500501);(433.04193,0.01001001);(433.06363,0.01001001);(433.11349,0.85185185);(433.15323,0.00600601);(434.11752,0.20520521);(435.11728,0.05805806);(436.12204,0.00700701);(449.09915,0.00600601);(449.12308,0.01101101);(473.85498,0.00700701);(595.07141,0.01001001);(595.10382,0.01801802);(595.16736,1.0)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(145.04774,0.02102102);(287.00861,0.01001001);(287.0235,0.00900901);(287.05453,1.0);(288.06143,0.17717718);(289.06561,0.01401401);(433.0545,0.01701702);(433.11298,0.53453453);(433.15906,0.00800801);(434.11517,0.12912913);(435.10849,0.00900901);(435.12317,0.00700701);(435.14594,0.00600601);(595.13422,0.01901902);(595.16736,0.21521522)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(85.02483,0.01501502);(85.0312,0.01301301);(121.02659,0.00700701);(121.03509,0.01501502);(127.04312,0.00600601);(137.02895,0.00600601);(153.01686,0.01501502);(161.05498,0.00600601);(165.01212,0.01501502);(165.01898,0.01401401);(213.0574,0.00900901);(213.16788,0.00500501);(231.06805,0.00800801);(241.04634,0.01101101);(258.05093,0.00800801);(258.06046,0.00600601);(287.01828,0.01801802);(287.05487,1.0);(287.08664,0.00500501);(288.05826,0.23323323);(289.05072,0.01001001);(289.06732,0.02002002)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(85.0274,0.00800801);(91.03732,0.01201201);(147.06531,0.00700701);(287.00378,0.00900901);(287.02142,0.01201201);(287.05475,1.0);(288.05743,0.21521522);(289.04425,0.00700701);(289.06238,0.02102102);(433.07388,0.00700701);(433.10846,0.01101101)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(61.02885,0.00600601);(127.03763,0.01001001);(145.04533,0.01201201);(176.69368,0.00500501);(287.05472,1.0);(287.57083,0.00500501);(288.05655,0.18418418);(288.07578,0.02202202);(289.05774,0.02102102);(289.0719,0.01601602);(299.0582,0.00600601);(330.16373,0.00700701);(433.06677,0.01601602);(433.10989,0.44944945);(434.11307,0.07907908);(434.13107,0.01801802);(435.10263,0.00600601);(449.09827,0.00800801);(450.1185,0.00500501);(595.16541,0.27027027)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(85.0296,0.01301301);(91.03883,0.02402402);(287.00552,0.00500501);(287.01691,0.00900901);(287.05426,1.0);(288.06226,0.10910911);(289.04733,0.00700701);(289.06192,0.01201201)
LC-MS/MSLC-ESI-QTOFNegativehighView Spectrum(227.0365,0.06406406);(255.0308,0.33833834);(256.037,0.05205205);(283.0258,1.0);(284.0338,0.27527528);(285.0428,0.53753754);(286.0473,0.06006006);(430.0934,0.4024024);(431.1008,0.15015015);(447.0956,0.61761762);(448.1012,0.09009009);(593.1506,0.8958959);(594.1625,0.18318318)
LC-MS/MSLC-ESI-QTOFNegativemediumView Spectrum(151.0029,0.03203203);(255.0301,0.04404404);(256.0384,0.01001001);(257.0455,0.01101101);(283.0247,1.0);(284.0322,0.37837838);(285.0407,0.8018018);(286.0447,0.08208208);(327.0519,0.03103103);(430.0915,0.96496496);(431.0979,0.27927928);(432.1049,0.02502503);(447.0943,0.7037037);(448.0985,0.10810811);(593.1506,0.02402402)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(85.02365,0.00600601);(85.03205,0.01001001);(91.03757,0.01601602);(97.02492,0.01101101);(287.01547,0.01301301);(287.05533,1.0);(288.02469,0.01001001);(288.06125,0.14514515);(289.05267,0.02002002);(289.06689,0.02902903);(433.11337,0.00800801)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(73.02831,0.01301301);(77.03866,0.00600601);(85.02366,0.01001001);(85.03244,0.00900901);(97.03013,0.01201201);(121.02419,0.01301301);(121.0302,0.00800801);(127.03637,0.00600601);(137.01413,0.00500501);(165.01576,0.01801802);(165.02428,0.01301301);(213.05722,0.01001001);(241.02557,0.00700701);(241.05444,0.01901902);(242.05244,0.00700701);(259.04367,0.00700701);(259.05643,0.01501502);(287.00027,0.00500501);(287.05505,1.0);(288.06027,0.16316316);(289.0593,0.04204204)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(287.04791,0.03203203);(287.05942,0.04104104);(288.06165,0.00900901);(303.5249,0.00600601);(433.05521,0.00500501);(433.11313,0.61961962);(434.11487,0.2032032);(435.12396,0.03003003);(442.33008,0.01001001);(449.1012,0.01901902);(595.05432,0.00900901);(595.09576,0.02302302);(595.16669,1.0);(595.2403,0.00500501)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(127.038,0.01);(145.045,0.012);(287.055,1.0);(288.057,0.184);(288.076,0.022);(289.058,0.021);(289.072,0.016);(433.067,0.016);(433.11,0.449);(434.113,0.079);(434.131,0.018);(595.165,0.27)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(287.048,0.032);(287.059,0.041);(433.113,0.62);(434.115,0.203);(435.124,0.03);(442.33,0.01);(449.101,0.019);(595.096,0.023);(595.167,1.0)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(85.03,0.013);(91.039,0.024);(287.054,1.0);(288.062,0.109);(289.062,0.012)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(85.025,0.015);(85.031,0.013);(121.035,0.015);(153.017,0.015);(165.012,0.015);(165.019,0.014);(241.046,0.011);(287.018,0.018);(287.055,1.0);(288.058,0.233);(289.051,0.01);(289.067,0.02)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(145.048,0.021);(287.009,0.01);(287.055,1.0);(288.061,0.177);(289.066,0.014);(433.054,0.017);(433.113,0.535);(434.115,0.129);(595.134,0.019);(595.167,0.215)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(287.053,0.055);(288.054,0.012);(433.064,0.011);(433.112,0.839);(434.117,0.206);(435.118,0.022);(449.104,0.012);(595.065,0.012);(595.166,1.0)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(85.032,0.01);(91.038,0.016);(97.025,0.011);(287.015,0.013);(287.055,1.0);(288.025,0.01);(288.061,0.145);(289.053,0.02);(289.067,0.029)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(73.028,0.013);(85.024,0.01);(97.03,0.012);(121.024,0.013);(165.016,0.018);(165.024,0.013);(213.057,0.01);(241.054,0.019);(259.056,0.015);(287.055,1.0);(288.06,0.163);(289.059,0.042)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(85.026,0.011);(287.013,0.016);(287.054,1.0);(288.052,0.087);(288.063,0.096);(289.067,0.012);(433.067,0.025);(433.113,0.463);(434.096,0.027);(434.122,0.097);(435.113,0.011);(595.1,0.011);(595.144,0.08);(595.163,0.281)
LC-MS/MSLC-ESI-QTOFPositivelowView Spectrum(287.057,0.073);(433.042,0.01);(433.064,0.01);(433.113,0.852);(434.118,0.205);(435.117,0.058);(449.123,0.011);(595.071,0.01);(595.104,0.018);(595.167,1.0)
LC-MS/MSLC-ESI-QTOFPositivemediumView Spectrum(91.037,0.012);(287.021,0.012);(287.055,1.0);(288.057,0.215);(289.062,0.021);(433.108,0.011)
LC-MS/MSLC-ESI-QTOFPositivehighView Spectrum(91.04,0.01);(97.027,0.01);(121.029,0.018);(153.018,0.01);(153.024,0.01);(165.02,0.031);(241.046,0.011);(258.054,0.014);(259.057,0.013);(287.055,1.0);(288.032,0.011);(288.058,0.207);(288.079,0.021);(289.058,0.018)

Food Sources

No food source information available

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

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