6,8-Dihydroxykaempferol
precursor
Showing entry for 6,8-Dihydroxykaempferol
Identification
- PhytoHub ID
- PHUB000652
- Name
- 6,8-Dihydroxykaempferol
- Systematic Name
- Not Available
- Synonyms
- 3,5,6,7,8,4'-Hexahydroxyflavone
- CAS Number
- Not Available
- Average Mass
- 318.237
- Monoisotopic Mass
- 318.037567282
- Chemical Formula
- C15H10O8
- IUPAC Name
- Not Available
- InChI Key
- WZIBNDUAQVRELQ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H10O8/c16-6-3-1-5(2-4-6)14-12(21)9(18)7-8(17)10(19)11(20)13(22)15(7)23-14/h1-4,16-17,19-22H
- SMILES
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(O)=C(O)C(O)=C2O
- Structure
Structure for 6,8-Dihydroxykaempferol
Calculated Properties
- Solubility (ALOGPS)
- 3.44e-01 g/l
- LogS (ALOGPS)
- -2.97
- LogP (ALOGPS)
- 1.72
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- 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
- Flavones
- Direct Parent Name
- Flavonols
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "6-hydroxyflavonoids", "7-hydroxyflavonoids", "8-hydroxyflavonoids", "Benzene and substituted derivatives", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Polyols", "Pyranones and derivatives", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "3-hydroxyflavone", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "6-hydroxyflavonoid", "7-hydroxyflavonoid", "8-hydroxyflavonoid", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Polyol", "Pyran", "Pyranone", "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 | (55.01838972,0.309771872);(57.03403978,0.1271319046);(95.04968984,1.175135182);(107.0496898,0.0841834431);(139.0031336,0.3261285708);(141.0187836,0.0916243505);(151.0395191,0.2218020531);(157.0136983,0.1554238371);(166.9980482,0.0947397444);(169.0136983,0.0817475731);(182.9929628,0.1783065582);(185.0086129,0.3685912743);(222.9878774,0.1342348351);(225.0035275,0.8213032292);(239.0191776,0.1081607165);(259.0242629,0.2498731514);(261.039913,0.2175485548);(265.0348276,0.1471703908);(273.0035275,0.1212338902);(275.0191776,0.1182010943);(277.0348276,0.1287370386);(287.0191776,0.1643766395);(287.0191776,0.5470399894);(289.0348276,0.8576505838);(289.0348276,0.6010205332);(291.0140922,0.2051731172);(293.0297422,0.1230737534);(301.0348276,1.931825461);(301.0348276,10.6283689);(303.0140922,0.3501726174);(319.0453923,79.33024914) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (51.0234751,0.5815021161);(79.01838972,0.5089137868);(95.04968984,4.321458006);(107.0496898,1.994406587);(139.0031336,0.9073852095);(166.9980482,1.054413283);(169.0136983,1.046796935);(182.9929628,0.840654955);(185.0086129,1.278509678);(197.0086129,0.4798110793);(199.0242629,0.5109766742);(203.0344337,0.5894345947);(225.0035275,3.675251417);(231.0293483,0.6177836903);(259.0242629,1.492726939);(261.0035275,0.5188780686);(261.039913,1.332705949);(263.0555631,1.667211475);(265.0348276,0.4742196354);(273.0035275,1.062084938);(275.0191776,1.945415093);(277.0348276,1.952549725);(283.0242629,0.4775991161);(287.0191776,0.63360011);(287.0191776,1.862492374);(289.0348276,5.130484571);(289.0348276,3.108815062);(291.0140922,0.570231035);(301.0348276,3.492974953);(301.0348276,12.40866543);(319.0453923,43.46204752) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (51.0234751,1.835700075);(55.01838972,2.041512806);(56.99765427,2.208885896);(65.03912516,2.704966073);(77.03912516,5.327668695);(79.01838972,3.939095563);(80.99765427,1.110648175);(81.03403978,3.633676195);(83.01330434,1.617256917);(91.01838972,5.061970686);(93.03403978,2.969355819);(95.04968984,2.195326885);(99.00821896,1.08748237);(107.0496898,6.866940817);(121.0289544,9.7482314);(123.0446045,3.235801903);(139.0031336,8.163697459);(141.0187836,2.051868009);(154.9980482,3.654864077);(157.0136983,2.820217892);(166.9980482,4.387076026);(169.0136983,3.493853697);(180.9773128,4.699123953);(182.9929628,2.114414174);(185.0086129,1.08228297);(203.0344337,5.116463016);(231.0293483,1.617634759);(259.0242629,1.160010482);(261.039913,1.405887541);(301.0348276,1.691919847);(301.0348276,0.9561658217) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (56.99765427,0.1374576383);(93.03403978,1.767401413);(105.0340398,0.3730061529);(119.0133043,0.4725104989);(121.0289544,0.4298417262);(133.0289544,0.936230712);(139.0031336,0.54898091);(149.023869,0.6276875086);(151.0395191,0.2141150981);(154.9980482,0.3547230033);(166.9980482,0.4896891215);(177.0187836,0.1706746178);(180.9773128,0.1946316929);(182.9929628,1.158164744);(185.0086129,0.2142373891);(194.9929628,1.251417451);(197.0086129,0.2087170763);(201.0187836,0.9784858063);(203.0344337,0.412927489);(210.9878774,0.2238605929);(222.9878774,1.50283188);(229.0136983,1.68857392);(231.0293483,1.327065237);(257.0086129,0.7347595191);(259.0242629,5.922623469);(261.039913,1.814454238);(285.0035275,0.1761685447);(287.0191776,2.269765521);(291.0140922,0.2693993053);(299.0191776,3.358376628);(317.0297422,69.7712211) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (56.99765427,0.6566430552);(93.03403978,4.946073824);(105.0340398,1.546779741);(131.0133043,0.4074190047);(133.0289544,2.274215188);(139.0031336,1.91470582);(152.9823981,1.320568298);(154.9980482,3.921042756);(161.023869,0.7430123647);(164.9823981,0.6268746222);(166.9980482,1.39634537);(182.9929628,3.155650897);(194.9929628,0.7747068042);(197.0086129,0.514572938);(201.0187836,2.297107923);(203.0344337,0.7875360867);(222.9878774,2.139600602);(229.0136983,0.8159698268);(231.0293483,1.380251932);(257.0086129,4.438903638);(259.0242629,5.702646012);(261.039913,3.266928597);(275.0191776,0.3993994361);(285.0035275,0.7675377761);(285.0035275,0.6093490273);(287.0191776,1.102023666);(288.9984421,0.5294458021);(291.0140922,0.6059279811);(299.0191776,8.171444118);(300.9984421,0.5982756871);(317.0297422,42.1890412) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,2.867773336);(53.00273965,1.715114318);(56.99765427,6.532113815);(80.99765427,6.571823209);(93.03403978,6.005758291);(96.99256889,1.93911181);(99.00821896,2.953189924);(105.0340398,3.018496655);(108.9925689,4.626534838);(119.0133043,3.626748834);(121.0289544,6.179337605);(124.9874835,1.276663638);(131.0133043,1.294734655);(133.0289544,4.1614847);(136.9874835,4.335433043);(139.0031336,5.400293495);(152.9823981,2.61342572);(154.9980482,4.238807171);(161.023869,1.115319158);(164.9823981,3.660595123);(166.9980482,5.574658371);(201.0187836,5.920705513);(203.0344337,1.62602945);(222.9878774,0.9211714546);(229.0136983,2.321895993);(231.0293483,0.901264233);(257.0086129,2.15911269);(259.0242629,1.494435706);(261.039913,1.209183979);(287.0191776,0.9878178066);(299.0191776,2.750965464) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (319.04484,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (185.00806,3.0);(229.04953,3.0);(289.03427,3.0);(319.04484,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (68.9971,32.0);(85.0284,7.0);(107.04914,6.0);(121.0284,23.0);(171.02879,26.0);(171.02879,26.0);(185.00806,100.0);(199.02371,25.0);(289.03427,20.0);(319.04484,52.0) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (182.9935,5.0);(210.98842,3.0);(317.03028,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (105.03458,7.0);(107.01384,5.0);(182.9935,39.0);(210.98842,24.0);(287.01972,17.0);(289.03537,4.0);(317.03028,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (65.00328,71.0);(93.03458,57.0);(107.01384,39.0);(108.02167,71.0);(143.05023,54.0);(165.01932,57.0);(169.01424,79.0);(171.04514,61.0);(182.9935,100.0);(210.98842,18.0);(227.03497,50.0);(287.01972,68.0);(287.01972,68.0);(317.03028,50.0) |
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