Kaempferol 7-O-glucoside
precursor
Showing entry for Kaempferol 7-O-glucoside
Identification
- PhytoHub ID
- PHUB000691
- Name
- Kaempferol 7-O-glucoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 448.38
- Monoisotopic Mass
- 448.100561464
- Chemical Formula
- C21H20O11
- IUPAC Name
- 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
- InChI Key
- YPWHZCPMOQGCDQ-CXWQUDHASA-N
- InChI Identifier
InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21?/m1/s1
- SMILES
OC[C@H]1OC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Structure for Kaempferol 7-O-glucoside
Calculated Properties
- Solubility (ALOGPS)
- 1.30e+00 g/l
- LogS (ALOGPS)
- -2.54
- LogP (ALOGPS)
- 0.33
- Hydrogen Acceptors
- 11
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 4
- Polar Surface Area
- 186.37
- Refractivity
- 107.02570000000003
- Polarizability
- 42.917612600104036
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -2.981092343758667
- pKa (strongest acidic)
- 7.0813877743095714
- Number of Rings
- 4
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
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-7-O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "Acetals", "Benzene and substituted derivatives", "Chromones", "Flavonols", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "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", "3-hydroxyflavone", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Flavone", "Flavonoid-7-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", "Phenolic glycoside", "Polyol", "Primary alcohol", "Pyran", "Pyranone", "Secondary alcohol", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.7538386252);(45.03403978,0.2548484408);(71.01330434,0.2607365694);(73.0289544,0.6758859371);(85.0289544,0.3647424799);(95.04968984,0.4618123243);(103.0395191,0.8973067707);(105.0551691,0.3400728474);(133.0500838,0.4993813052);(145.0500838,0.5306227155);(147.0657338,0.259290789);(161.0449984,0.3503188823);(163.0606485,2.979550115);(181.0712131,0.4227165767);(257.0449984,0.3169695493);(269.0449984,12.69927812);(271.0606485,1.330400292);(285.039913,0.6528768918);(287.0555631,35.19787325);(291.0868632,0.4500743643);(293.1025133,0.4500743643);(295.1181633,0.4500743643);(315.0504777,0.2476136177);(355.0665217,0.3010891762);(387.0716071,0.397330732);(413.0872571,1.579083969);(417.0821717,0.3305891884);(419.0978218,0.3211022366);(431.0978218,0.6759584836);(431.0978218,15.48167571);(449.1083865,20.06681132) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,1.531822214);(45.03403978,0.6301653529);(55.01838972,0.331483657);(73.0289544,0.268069263);(79.01838972,0.2622091363);(85.0289544,0.2683466204);(95.04968984,0.5752288701);(107.0496898,0.2727735209);(137.023869,0.5848622771);(145.0500838,2.879546213);(147.0657338,0.3635581548);(153.0187836,0.3840584568);(161.0449984,0.292458976);(163.0606485,3.562787529);(195.0293483,0.3248532634);(245.0449984,1.46051886);(255.0293483,0.6579461514);(257.0086129,0.3641805289);(257.0449984,4.260096308);(261.039913,0.3293931305);(269.0449984,24.52807076);(271.0606485,1.046925848);(285.039913,1.692910678);(287.0555631,45.57816823);(327.0504777,0.4589762166);(329.0661278,0.2961519576);(387.0716071,0.3515731179);(413.0872571,1.171679971);(419.0978218,0.4110107774);(431.0978218,3.209452414);(449.1083865,1.650721545) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,5.832376859);(45.03403978,1.167385535);(55.01838972,1.460046367);(59.01330434,0.964864558);(71.01330434,1.007604035);(73.0289544,1.328585556);(77.03912516,1.850188314);(79.01838972,1.314108907);(87.00821896,1.631944624);(89.02386902,1.111192359);(101.023869,0.9780257925);(103.0395191,1.083684834);(107.0496898,4.415848479);(121.0289544,3.357825428);(137.023869,7.831367696);(145.0500838,2.285443092);(147.0657338,2.32604358);(151.0395191,1.05541622);(153.0187836,4.510467465);(195.0293483,1.121122801);(239.0344337,1.045267725);(245.0449984,2.753151234);(249.039913,1.080117765);(255.0293483,2.870829338);(257.0449984,7.175367413);(267.0504777,1.022308052);(269.0449984,20.08941826);(271.0606485,2.454503099);(285.039913,1.471168518);(287.0555631,12.17660893);(287.0766924,1.227717167) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.7515833602);(59.01330434,0.9946444293);(71.01330434,0.5124154012);(73.0289544,1.276333843);(85.0289544,0.6234722206);(89.02386902,2.626572257);(93.03403978,1.093624471);(103.0395191,2.91310105);(119.0133043,0.5963094648);(119.0344337,0.5679068946);(121.0289544,0.5393979755);(133.0289544,0.6693033698);(133.0500838,2.021708482);(149.0449984,0.9080053274);(161.0449984,1.856670861);(179.0555631,1.336083458);(267.0293483,4.241515784);(269.0449984,0.7440714493);(269.0661278,0.7447927673);(285.039913,25.17660263);(313.055957,0.6357821538);(325.055957,0.6175633724);(327.0504777,1.682567061);(343.0453923,1.02416806);(353.0508716,0.6088484527);(357.0610424,0.7096679541);(389.0872571,1.357382064);(391.1029072,0.8846478809);(417.0821717,1.087849988);(429.0821717,7.984046529);(447.0927364,33.21336099) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,2.613411042);(45.03403978,0.96614416);(59.01330434,1.648098409);(71.01330434,0.6705261545);(73.0289544,2.72334628);(93.03403978,1.352678869);(101.023869,0.8001399642);(103.0395191,1.517629978);(117.0551691,0.7786603933);(131.0344337,0.78266343);(133.0289544,1.218809455);(133.0500838,1.319335647);(135.008219,0.71390845);(151.0031336,0.7831834926);(161.0449984,3.559161349);(179.0555631,2.179990552);(243.0293483,1.586989186);(267.0293483,5.98401917);(283.0242629,1.123742476);(285.039913,47.431842);(285.0610424,1.068735318);(297.039913,1.501750015);(327.0504777,1.535878436);(343.0453923,1.300494011);(357.0610424,0.7468986266);(391.1029072,0.7787884133);(415.0665217,0.794186883);(417.0821717,1.318834693);(429.0821717,1.209628148);(429.0821717,5.080431179);(447.0927364,4.910093819) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,2.615925293);(43.01838972,6.319345155);(45.03403978,1.770116014);(56.99765427,0.8629865262);(59.01330434,2.808803767);(71.01330434,1.356292627);(73.0289544,1.993212186);(83.01330434,1.663509543);(89.02386902,1.12376197);(119.0133043,1.062312804);(131.0133043,1.039702396);(131.0344337,1.023401186);(133.0289544,6.956540962);(135.008219,4.86961152);(149.023869,2.089846115);(151.0031336,2.67102197);(153.0187836,0.77132138);(165.0187836,1.387513261);(201.0187836,1.033594035);(215.0344337,7.056278105);(229.0136983,0.8490320382);(229.0500838,1.720750056);(241.0136983,2.047364518);(243.0293483,7.687594695);(255.0293483,1.670732736);(267.0293483,5.381444953);(269.0086129,0.8361448888);(269.0449984,1.368072836);(283.0242629,3.342440943);(285.039913,23.50082289);(285.0610424,1.120502628) |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Blackberry Flavonols | Kaempferol 7-O-glucoside | human | plasma, urine | unknown | 3h-5h | 20-50 nmol/L | Not Available | C21H20O11 | 448.100561464 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value | |||
|---|---|---|---|---|---|---|
| Blackberry Flavonols | Kaempferol 7-O-glucoside | Bmi | Effect, continuous | Publications |