Kaempferol 3-O-sophoroside
precursor
Showing entry for Kaempferol 3-O-sophoroside
Identification
- PhytoHub ID
- PHUB000687
- Name
- Kaempferol 3-O-sophoroside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 610.521
- Monoisotopic Mass
- 610.153384886
- Chemical Formula
- C27H30O16
- IUPAC Name
- 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
- InChI Key
- LKZDFKLGDGSGEO-UJECXLDQSA-N
- InChI Identifier
InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1
- SMILES
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=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 Kaempferol 3-O-sophoroside
Calculated Properties
- Solubility (ALOGPS)
- 6.07e+00 g/l
- LogS (ALOGPS)
- -2.00
- LogP (ALOGPS)
- -0.55
- Hydrogen Acceptors
- 16
- Hydrogen Donors
- 10
- Rotatable Bond Count
- 7
- Polar Surface Area
- 265.52
- Refractivity
- 139.70789999999997
- Polarizability
- 57.213962819165545
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6483775957631734
- pKa (strongest acidic)
- 6.372347146052017
- Number of Rings
- 5
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- Yes
External Links
- PubChem
- 5282155
- ChEBI
- 80528
- ChEBI
- 31743
- MetaboLights
- MTBLC31743
- Phenol-Explorer
- 338
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavonols
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (106.72607,0.01001001);(127.03712,0.01601602);(127.04468,0.01501502);(145.04921,0.01401401);(163.06378,0.01001001);(231.06908,0.00800801);(286.87183,0.00800801);(287.01004,0.02402402);(287.05576,1.0);(288.03723,0.00800801);(288.05658,0.08308308);(288.07437,0.02302302);(289.05322,0.01101101);(290.06451,0.01801802);(329.05017,0.01201201);(329.0687,0.01001001);(367.0798,0.00900901);(395.06006,0.01101101);(413.08783,0.00800801);(449.06,0.01101101);(449.10049,0.04504505);(449.13065,0.01801802);(450.0946,0.01801802);(611.11121,0.00900901);(611.15332,0.08408408) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (57.0346,0.03003003);(85.02786,0.11111111);(87.03063,0.01801802);(97.03177,0.02002002);(105.03274,0.02602603);(111.02818,0.02702703);(147.04842,0.02102102);(153.01593,0.01801802);(154.01491,0.01801802);(158.06152,0.02302302);(164.9991,0.02002002);(170.94511,0.01801802);(197.05235,0.02502503);(214.05498,0.01701702);(215.04092,0.01401401);(258.04315,0.02802803);(287.02106,0.01801802);(287.05713,1.0);(288.06186,0.10710711);(289.03955,0.01801802);(299.05325,0.01501502);(315.07584,0.01801802);(326.06549,0.01901902) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (97.02583,0.01401401);(97.03124,0.01101101);(109.03081,0.01201201);(127.04737,0.00900901);(227.02608,0.00800801);(287.02887,0.03203203);(287.05444,1.0);(288.03564,0.00700701);(288.05811,0.14514515);(289.06052,0.01101101);(290.05972,0.00800801);(294.49442,0.00700701);(299.04251,0.00600601);(311.06442,0.00600601);(329.06586,0.01601602);(353.07178,0.00900901);(395.07803,0.01201201);(431.09842,0.00900901);(449.09332,0.04204204);(449.11414,0.07207207);(450.11404,0.02302302);(451.0668,0.01101101);(611.15503,0.05105105);(611.18091,0.01901902) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (74.36713,0.01101101);(81.03526,0.01001001);(85.02722,0.02302302);(85.03358,0.01001001);(109.03175,0.02102102);(115.03702,0.01301301);(119.93437,0.02302302);(127.03687,0.04004004);(127.04249,0.01801802);(145.03922,0.02102102);(145.05086,0.04004004);(147.06038,0.01101101);(163.06566,0.01901902);(266.50787,0.02102102);(287.0173,0.01301301);(287.05383,1.0);(287.58472,0.01301301);(288.05838,0.0990991);(289.06039,0.05105105);(289.07391,0.01601602);(299.06421,0.01001001);(327.05353,0.01901902);(329.05826,0.01101101);(330.06104,0.01301301);(383.07016,0.01601602);(383.09344,0.03403403);(384.08627,0.01001001);(432.09613,0.01101101);(449.11163,0.01001001);(477.09244,0.01401401) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (75.67207,0.00700701);(85.03348,0.00800801);(87.04488,0.01201201);(97.02708,0.01301301);(101.3527,0.00700701);(103.03847,0.00900901);(127.04081,0.00700701);(128.04623,0.01301301);(133.02855,0.01201201);(145.04797,0.01401401);(153.00842,0.02102102);(171.03117,0.00900901);(287.05429,1.0);(288.03568,0.01001001);(288.05161,0.04004004);(288.06433,0.06606607);(288.09256,0.00800801);(289.06137,0.02602603);(289.07825,0.01501502);(327.04825,0.01201201);(377.96249,0.01001001);(395.0762,0.00600601);(431.10339,0.00800801);(442.4704,0.00600601);(449.10831,0.07207207);(450.10312,0.01801802);(452.112,0.00700701);(611.15405,0.03403403);(611.17572,0.00900901) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (87.0437,0.01101101);(145.04889,0.00800801);(163.05704,0.01301301);(287.01562,0.01301301);(287.02554,0.02002002);(287.05502,1.0);(287.68161,0.01101101);(288.06003,0.17117117);(288.0762,0.04204204);(289.06158,0.02502503);(289.06958,0.01101101);(308.22687,0.01001001);(325.10214,0.01001001);(351.91367,0.01001001);(449.10605,0.42842843);(450.10837,0.04204204);(450.16348,0.00900901);(451.07016,0.01401401);(451.11456,0.01901902);(611.15576,0.43643644) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (127.0418,0.00800801);(163.06218,0.02202202);(287.01755,0.01001001);(287.05655,1.0);(287.74744,0.01101101);(288.02573,0.01201201);(288.04837,0.05305305);(288.06253,0.18218218);(289.04623,0.01301301);(289.05975,0.01301301);(289.29413,0.00900901);(309.29391,0.00800801);(325.07498,0.01001001);(329.07281,0.00800801);(395.49741,0.00800801);(449.08301,0.03803804);(449.10904,0.35935936);(450.09259,0.04304304);(450.12741,0.02202202);(451.11682,0.01301301);(541.42664,0.00800801);(611.16504,0.35635636) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (85.03143,0.01801802);(91.04433,0.01401401);(109.0295,0.03203203);(121.03516,0.02702703);(127.04494,0.01701702);(133.02347,0.01601602);(152.99461,0.01401401);(153.0233,0.02802803);(157.05617,0.01301301);(165.01842,0.03103103);(167.06636,0.01901902);(201.05965,0.02702703);(213.05917,0.03903904);(241.05586,0.03803804);(258.052,0.01401401);(259.07291,0.03003003);(283.05704,0.01801802);(286.0437,0.01901902);(287.01169,0.02202202);(287.05652,1.0);(288.05133,0.03703704);(288.06345,0.08308308);(289.05981,0.01401401);(289.88806,0.01401401);(313.02335,0.02402402);(325.07269,0.01601602);(329.07495,0.05205205);(330.05933,0.01701702) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (71.05285,0.02802803);(81.03465,0.01201201);(85.0262,0.01901902);(85.03316,0.03103103);(97.02623,0.03503504);(107.05165,0.01701702);(109.03273,0.01501502);(133.02966,0.01901902);(137.0247,0.01101101);(153.02368,0.01401401);(165.01247,0.03503504);(165.01891,0.02402402);(192.53333,0.01901902);(192.8842,0.01601602);(212.03636,0.01101101);(214.05156,0.02202202);(223.23367,0.01601602);(252.66766,0.01801802);(258.05615,0.04604605);(269.0416,0.01301301);(287.05374,1.0);(288.03391,0.01901902);(288.0549,0.20620621);(288.5864,0.01101101);(289.03131,0.01601602);(289.06833,0.05005005);(293.13342,0.01101101);(299.06406,0.01801802);(325.06787,0.03103103);(325.08423,0.02902903);(329.06488,0.01201201);(329.07727,0.01601602);(365.0657,0.01101101);(365.07489,0.02302302);(566.46649,0.02202202) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (145.05351,0.01501502);(286.66544,0.01001001);(287.05618,1.0);(288.05954,0.18618619);(289.05652,0.01701702);(289.06851,0.02802803);(329.04773,0.01101101);(375.36246,0.01701702);(413.11209,0.01201201);(421.21448,0.01201201);(449.09088,0.04704705);(449.10709,0.26626627);(449.12762,0.13213213);(450.11124,0.08708709);(451.10858,0.05005005);(451.12726,0.03303303);(494.97446,0.02002002);(611.09558,0.02502503);(611.1427,0.10710711);(611.15918,0.31431431) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (69.03828,0.00800801);(85.0276,0.01701702);(85.5733,0.00800801);(98.02766,0.01101101);(127.02909,0.01201201);(127.03854,0.01901902);(144.90244,0.00800801);(145.04721,0.01101101);(145.05763,0.00900901);(145.33258,0.00900901);(285.49792,0.01301301);(287.02917,0.01701702);(287.05582,1.0);(288.03568,0.01901902);(288.04437,0.02002002);(288.06119,0.11011011);(288.07681,0.00900901);(289.04968,0.00900901);(289.06406,0.02702703);(290.07037,0.01401401);(290.35278,0.00800801);(299.04202,0.00800801);(329.0495,0.01401401);(335.59909,0.01001001) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (81.03241,0.00900901);(85.02689,0.01101101);(85.03191,0.01001001);(97.03754,0.02002002);(99.03902,0.01201201);(127.0375,0.01401401);(127.04635,0.01801802);(145.047,0.03203203);(145.05296,0.01901902);(216.23943,0.01401401);(286.1637,0.01101101);(287.02438,0.01501502);(287.05496,1.0);(288.05728,0.16116116);(288.06729,0.05905906);(288.08096,0.01101101);(289.04388,0.00900901);(289.06836,0.03203203);(290.06137,0.00800801);(312.05481,0.00800801);(329.07117,0.03803804);(330.08621,0.02202202);(353.04837,0.01101101);(353.07532,0.01901902);(354.07654,0.02402402);(449.12616,0.00900901) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (106.726,0.01);(127.037,0.016);(127.045,0.015);(145.049,0.014);(163.064,0.01);(287.01,0.024);(287.056,1.0);(288.057,0.083);(288.074,0.023);(289.053,0.011);(290.065,0.018);(329.05,0.012);(329.069,0.01);(395.06,0.011);(449.06,0.011);(449.1,0.045);(449.131,0.018);(450.095,0.018);(611.153,0.084) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (145.054,0.015);(286.665,0.01);(287.056,1.0);(288.06,0.186);(289.057,0.017);(289.069,0.028);(329.048,0.011);(375.362,0.017);(413.112,0.012);(421.214,0.012);(449.091,0.047);(449.107,0.266);(449.128,0.132);(450.111,0.087);(451.109,0.05);(451.127,0.033);(494.974,0.02);(611.096,0.025);(611.143,0.107);(611.159,0.314) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (74.367,0.011);(81.035,0.01);(85.027,0.023);(85.034,0.01);(109.032,0.021);(115.037,0.013);(119.934,0.023);(127.037,0.04);(127.042,0.018);(145.039,0.021);(145.051,0.04);(147.06,0.011);(163.066,0.019);(266.508,0.021);(287.017,0.013);(287.054,1.0);(287.585,0.013);(288.058,0.099);(289.06,0.051);(289.074,0.016);(299.064,0.01);(327.054,0.019);(329.058,0.011);(330.061,0.013);(383.07,0.016);(383.093,0.034);(384.086,0.01);(432.096,0.011);(449.112,0.01);(477.092,0.014) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (57.035,0.03);(85.028,0.111);(87.031,0.018);(97.032,0.02);(105.033,0.026);(111.028,0.027);(147.048,0.021);(153.016,0.018);(154.015,0.018);(158.062,0.023);(164.999,0.02);(170.945,0.018);(197.052,0.025);(214.055,0.017);(215.041,0.014);(258.043,0.028);(287.021,0.018);(287.057,1.0);(288.062,0.107);(289.04,0.018);(299.053,0.015);(315.076,0.018);(326.065,0.019) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (87.045,0.012);(97.027,0.013);(128.046,0.013);(133.029,0.012);(145.048,0.014);(153.008,0.021);(287.054,1.0);(288.036,0.01);(288.052,0.04);(288.064,0.066);(289.061,0.026);(289.078,0.015);(327.048,0.012);(377.962,0.01);(449.108,0.072);(450.103,0.018);(611.154,0.034) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (87.044,0.011);(163.057,0.013);(287.016,0.013);(287.026,0.02);(287.055,1.0);(287.682,0.011);(288.06,0.171);(288.076,0.042);(289.062,0.025);(289.07,0.011);(308.227,0.01);(325.102,0.01);(351.914,0.01);(449.106,0.428);(450.108,0.042);(451.07,0.014);(451.115,0.019);(611.156,0.436) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (85.028,0.017);(98.028,0.011);(127.029,0.012);(127.039,0.019);(145.047,0.011);(285.498,0.013);(287.029,0.017);(287.056,1.0);(288.036,0.019);(288.044,0.02);(288.061,0.11);(289.064,0.027);(290.07,0.014);(329.05,0.014);(335.599,0.01) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (85.031,0.018);(91.044,0.014);(109.03,0.032);(121.035,0.027);(127.045,0.017);(133.023,0.016);(152.995,0.014);(153.023,0.028);(157.056,0.013);(165.018,0.031);(167.066,0.019);(201.06,0.027);(213.059,0.039);(241.056,0.038);(258.052,0.014);(259.073,0.03);(283.057,0.018);(286.044,0.019);(287.012,0.022);(287.057,1.0);(288.051,0.037);(288.063,0.083);(289.06,0.014);(289.888,0.014);(313.023,0.024);(325.073,0.016);(329.075,0.052);(330.059,0.017) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (97.026,0.014);(97.031,0.011);(109.031,0.012);(287.029,0.032);(287.054,1.0);(288.058,0.145);(289.061,0.011);(329.066,0.016);(395.078,0.012);(449.093,0.042);(449.114,0.072);(450.114,0.023);(451.067,0.011);(611.155,0.051);(611.181,0.019) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (163.062,0.022);(287.018,0.01);(287.057,1.0);(287.747,0.011);(288.026,0.012);(288.048,0.053);(288.063,0.182);(289.046,0.013);(289.06,0.013);(325.075,0.01);(449.083,0.038);(449.109,0.359);(450.093,0.043);(450.127,0.022);(451.117,0.013);(611.165,0.356) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (85.027,0.011);(85.032,0.01);(97.038,0.02);(99.039,0.012);(127.038,0.014);(127.046,0.018);(145.047,0.032);(145.053,0.019);(216.239,0.014);(286.164,0.011);(287.024,0.015);(287.055,1.0);(288.057,0.161);(288.067,0.059);(288.081,0.011);(289.068,0.032);(329.071,0.038);(330.086,0.022);(353.048,0.011);(353.075,0.019);(354.077,0.024) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (71.053,0.028);(81.035,0.012);(85.026,0.019);(85.033,0.031);(97.026,0.035);(107.052,0.017);(109.033,0.015);(133.03,0.019);(137.025,0.011);(153.024,0.014);(165.012,0.035);(165.019,0.024);(192.533,0.019);(192.884,0.016);(212.036,0.011);(214.052,0.022);(223.234,0.016);(252.668,0.018);(258.056,0.046);(269.042,0.013);(287.054,1.0);(288.034,0.019);(288.055,0.206);(288.586,0.011);(289.031,0.016);(289.068,0.05);(293.133,0.011);(299.064,0.018);(325.068,0.031);(325.084,0.029);(329.065,0.012);(329.077,0.016);(365.066,0.011);(365.075,0.023);(566.466,0.022) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Broccoli | Vegetables, Cabbages | 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