Kaempferol 3-O-rhamnoside
precursor
Showing entry for Kaempferol 3-O-rhamnoside
Identification
- PhytoHub ID
- PHUB000684
- Name
- Kaempferol 3-O-rhamnoside
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 431.374
- Monoisotopic Mass
- 431.098370392
- Chemical Formula
- C21H19O10
- IUPAC Name
- 7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-5-olate
- InChI Key
- SOSLMHZOJATCCP-MKMJNHTISA-M
- InChI Identifier
InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/p-1/t8-,15-,17+,18+,21+/m0/s1
- SMILES
C[C@@H]1O[C@H](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 Kaempferol 3-O-rhamnoside
Calculated Properties
- Solubility (ALOGPS)
- 1.19e+00 g/l
- LogS (ALOGPS)
- -2.58
- LogP (ALOGPS)
- 1.38
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 5
- Rotatable Bond Count
- 3
- Polar Surface Area
- 168.97
- Refractivity
- 116.3012
- Polarizability
- 40.91128697322718
- Formal Charge
- -1
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.6122004081725936
- pKa (strongest acidic)
- 6.372348629689458
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- 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-3-O-glycosides
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "4'-hydroxyflavonoids", "7-hydroxyflavonoids", "Acetals", "Chromones", "Flavones", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "O-glycosyl compounds", "Organic anions", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenoxides", "Polyols", "Pyranones and derivatives", "Secondary alcohols", "Vinylogous acids"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "4'-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 anion", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenoxide", "Polyol", "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 | Positive | low | View Spectrum | (57.036,0.005);(68.9985,0.007);(71.0507,0.189);(73.0298,0.005);(75.0456,0.005);(83.049,0.005);(85.0287,0.248);(87.0445,0.013);(111.0072,0.007);(115.0387,0.047);(121.0281,0.032);(129.0539,0.089);(133.0264,0.005);(137.0229,0.01);(147.0593,0.016);(153.0173,0.054);(157.0648,0.008);(165.0172,0.029);(185.0594,0.006);(213.0533,0.018);(231.0639,0.007);(241.0486,0.009);(258.0519,0.013);(286.1262,0.006);(286.9723,0.006);(287.0511,0.999);(288.0575,0.031);(433.1135,0.009) | |
| LC-MS/MS | ESI- LC-Q-TOF/MS | Negative | low | View Spectrum | (183.0447,0.065);(211.0404,0.059);(227.0352,0.563);(229.0517,0.11);(255.0306,0.711);(256.0369,0.088);(257.0468,0.07);(284.0334,0.633);(285.041,0.999);(286.0453,0.067);(431.0978,0.746);(432.1087,0.065) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,2.214482874);(29.03912516,0.5976575314);(31.05477522,0.1854419392);(57.03403978,0.6462058715);(59.04968984,0.1749406231);(69.03403978,0.4108162016);(75.04460446,0.1844462479);(87.04460446,2.124138295);(89.06025453,0.3765589137);(117.0551691,0.7329023216);(119.0708192,0.2172283118);(129.0551691,0.562751564);(131.0708192,0.2435615582);(147.0657338,7.282324393);(149.0813839,0.3946230306);(163.0606485,0.1479117028);(165.0762985,1.614124692);(285.1701989,0.4362262241);(287.185849,0.4082796834);(301.1651135,0.96760689);(303.1807636,0.9677556838);(343.1756782,0.212967158);(345.1913283,0.2080877076);(347.2069783,0.212967158);(387.201893,0.1875460804);(389.217543,0.1875460804);(391.2331931,0.1875460804);(413.217543,0.2843398623);(431.2281077,13.04567897);(432.1056468,64.37852318);(433.2073723,0.2048131712) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.5079561063);(43.01838972,0.4155852681);(45.03403978,0.3583062729);(57.03403978,1.709516886);(59.04968984,0.4808078849);(87.04460446,0.8931332982);(89.06025453,0.6639753867);(99.04460446,0.5449933044);(117.0551691,0.6648919615);(119.0708192,0.9792292095);(129.0551691,5.010828048);(131.0708192,2.286728719);(135.0657338,0.4472962313);(147.0657338,20.09179356);(149.0813839,2.04640912);(163.0606485,0.525657776);(165.0762985,0.860439538);(301.1651135,0.6193177086);(303.1807636,0.6198365369);(347.2069783,0.3555236645);(389.1811575,0.4563881125);(391.1968076,0.4558366066);(393.2124576,0.4350112975);(399.201893,0.5831711343);(401.217543,0.5831711343);(413.217543,8.721786383);(417.2124576,2.245649648);(419.2281077,2.522759184);(431.2281077,28.55189662);(432.1056468,14.330379);(433.2073723,1.031724405) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,2.808561397);(29.03912516,1.431130703);(43.01838972,1.64449417);(55.01838972,1.349568552);(56.99765427,2.605081635);(57.03403978,5.75435543);(59.01330434,2.057173801);(59.04968984,2.43383276);(61.0289544,1.277672292);(69.03403978,2.379180336);(73.0289544,2.201449254);(75.04460446,3.100515711);(85.0289544,3.946698326);(87.00821896,3.303869649);(87.04460446,10.63715093);(89.02386902,2.469212703);(89.06025453,5.102511078);(91.07590459,1.063879463);(103.0395191,1.182775957);(105.0551691,1.126932484);(129.0551691,5.876120201);(131.0708192,6.838824689);(147.0657338,12.39824907);(149.0813839,1.336833535);(267.1596342,1.568949649);(269.1752843,1.568949649);(283.1545488,3.471177952);(285.1701989,4.452690014);(303.1807636,1.143176853);(413.217543,2.052063494);(431.2281077,1.416918261) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (41.00273965,0.3807096633);(43.01838972,0.2614598985);(56.99765427,1.488346011);(57.03403978,2.215958232);(59.01330434,0.7293217669);(71.01330434,0.3866378114);(73.0289544,3.400086369);(75.04460446,0.4534294222);(85.0289544,0.603867554);(87.00821896,1.45341158);(87.04460446,3.805758455);(89.02386902,1.185133585);(89.06025453,0.3046099085);(103.0395191,0.8380615153);(111.0446045,0.2263148985);(117.0551691,2.178016771);(119.0708192,0.324187444);(133.0500838,1.326637987);(135.0657338,0.3548079707);(145.0500838,2.995723357);(161.0449984,0.241138768);(163.0606485,5.654607318);(341.1600281,0.2761254692);(343.1756782,0.2761254692);(345.1913283,0.2761254692);(357.1549428,0.2047187425);(371.1705928,0.3169114399);(373.1862429,0.3169114399);(375.201893,0.3169114399);(429.2124576,5.978647051);(430.0899968,61.22929719) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.4815570285);(43.01838972,2.235238079);(55.01838972,0.764954995);(56.99765427,1.281617234);(57.03403978,1.388378127);(59.01330434,3.876520455);(61.0289544,0.3717641152);(71.01330434,1.231261388);(73.0289544,1.292025608);(75.00821896,0.9462538416);(85.0289544,0.9773330278);(87.00821896,3.693454289);(87.04460446,1.472561515);(89.02386902,6.903878546);(89.06025453,0.4613760017);(91.03951908,1.265119765);(103.0395191,0.6799847071);(115.0395191,0.8672623239);(117.0551691,1.050418452);(129.0551691,0.4656386746);(133.0500838,1.306323386);(145.0500838,14.6237909);(161.0449984,0.8787191164);(163.0606485,19.00211559);(283.1545488,0.6600874985);(285.1701989,0.6600874985);(299.1494635,0.4122084075);(301.1651135,0.4186278063);(429.2124576,5.263608818);(430.0899968,24.40268993);(431.1917222,0.6651428696) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,0.8856814422);(27.0234751,1.213934662);(29.00273965,2.343681133);(39.0234751,1.100283165);(41.00273965,4.044897819);(43.01838972,9.659176062);(45.03403978,1.178852591);(55.01838972,3.971262579);(56.99765427,3.48021255);(57.03403978,10.19042909);(59.01330434,8.131430847);(59.04968984,1.030814284);(71.01330434,3.571488858);(73.0289544,11.71450029);(75.00821896,1.641164291);(75.04460446,1.979004432);(85.0289544,2.187839789);(87.00821896,1.234413931);(87.04460446,2.492491989);(89.02386902,1.640074474);(93.03403978,0.9951080632);(103.0395191,2.827230627);(117.0551691,1.053917299);(131.0708192,0.9826419439);(133.0500838,1.043621968);(145.0500838,6.642655428);(147.0293483,3.944359014);(163.0606485,5.158061373);(243.1596342,0.868026666);(271.1545488,1.396371668);(273.1701989,1.396371668) |
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