PhytoHub: Showing entry for Rhamnetin

Rhamnetin

Identification

PhytoHub ID

PHUB000721

Name

Rhamnetin

Systematic Name

Not Available

Synonyms

7-Methyl-quercetin

CAS Number

Not Available

Average Mass

316.265

Monoisotopic Mass

316.058302726

Chemical Formula

C₁₆H₁₂O₇

IUPAC Name

2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-chromen-4-one

InChI Key

JGUZGNYPMHHYRK-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3

SMILES

COC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(O)=C(O)C=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.50e-01 g/l
LogS (ALOGPS): -3.33
LogP (ALOGPS): 1.97
Hydrogen Acceptors: 7
Hydrogen Donors: 4
Rotatable Bond Count: 2
Polar Surface Area: 116.45
Refractivity: 81.34450000000001
Polarizability: 30.65918024216251
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -3.9555523339879035
pKa (strongest acidic): 7.12884478998072
Number of Rings: 3
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: Flavones
Direct Parent Name: Flavonols
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-O-methylated flavonoids", "Alkyl aryl ethers", "Anisoles", "Benzene and substituted derivatives", "Catechols", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations: ["Flavones and Flavonols", "flavonols", "monomethoxyflavone", "tetrahydroxyflavone"]
Substituent Names: ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavone", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-methoxyflavonoid-skeleton", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Chromone", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Pyran", "Pyranone", "Vinylogous acid"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(73.04679982,3.734941817);(207.0471913,2.17522475);(222.0706651,0.9632740578);(223.0784897,5.462581507);(224.0808051,0.9676548814);(239.0734038,3.504294724);(265.0710659,2.01433068);(281.1023643,3.144828444);(282.1042326,0.7895553073);(351.1262389,3.422870079);(352.1279211,1.150703325);(366.1497127,0.8386957587);(367.1575373,1.419298843);(395.1524514,1.003630161);(476.1864885,0.7495502439);(503.173578,0.9210008598);(514.1657534,0.7255593772);(515.173578,0.8325892314);(530.1606675,0.8002188639);(531.1684921,3.310950211);(532.1705789,1.455579401);(532.1763167,3.337237026);(533.1784049,1.467636426);(533.1841413,1.608773615);(561.1974526,2.695869654);(562.1993196,1.353270795);(576.2209264,1.257840622);(588.1845421,1.17901833);(589.1923667,7.109341143);(590.1942678,3.650988867);(591.1928441,1.946385105)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(110.0362272,1.005065136);(121.0284026,1.531590068);(122.0362272,2.14799377);(123.0440518,1.628105085);(138.0311413,1.359566565);(148.0154921,1.824190796);(149.0233167,1.739097166);(150.0311413,4.342301694);(151.0389659,2.220580713);(152.0467905,1.856776576);(153.0546151,1.074698487);(166.0260554,1.187525594);(178.0260554,1.206701761);(179.03388,1.639655971);(180.0417046,1.740356731);(230.0209695,1.102157693);(232.0366187,1.396938621);(258.0522679,1.12562403);(259.0600925,0.9544133299);(260.0679171,1.479182358);(272.0315328,1.024160089);(284.0315328,2.046240392);(285.0393574,2.480041683);(286.047182,4.16692072);(287.0550066,3.671585199);(288.0628312,5.473569153);(298.047182,1.982857184);(299.0550066,1.664140923);(300.0264469,1.049197565);(301.0342715,2.771400777);(316.0577453,2.227897521)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(110.0362272,1.005065136);(121.0284026,1.531590068);(122.0362272,2.14799377);(123.0440518,1.628105085);(138.0311413,1.359566565);(148.0154921,1.824190796);(149.0233167,1.739097166);(150.0311413,4.342301694);(151.0389659,2.220580713);(152.0467905,1.856776576);(153.0546151,1.074698487);(166.0260554,1.187525594);(178.0260554,1.206701761);(179.03388,1.639655971);(180.0417046,1.740356731);(230.0209695,1.102157693);(232.0366187,1.396938621);(258.0522679,1.12562403);(259.0600925,0.9544133299);(260.0679171,1.479182358);(272.0315328,1.024160089);(284.0315328,2.046240392);(285.0393574,2.480041683);(286.047182,4.16692072);(287.0550066,3.671585199);(288.0628312,5.473569153);(298.047182,1.982857184);(299.0550066,1.664140923);(300.0264469,1.049197565);(301.0342715,2.771400777);(316.0577453,2.227897521)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(123.0441,0.13413413);(137.0237,0.10610611);(167.0326,0.11011011);(179.0326,0.06206206);(200.0447,0.05505506);(207.0297,0.08608609);(208.0346,0.08608609);(209.0301,0.15315315);(224.0638,0.05205205);(225.0621,0.07007007);(243.0635,0.06806807);(274.0461,0.1041041);(283.0449,0.05305305);(302.0388,0.06506507);(317.0661,1.0)
LC-MS/MS	LC-ESI-QTOF	Negative	high	View Spectrum	(97.0305,0.13213213);(121.0295,0.24324324);(151.0019,0.0990991);(164.8938,0.14214214);(165.0185,0.6986987);(193.0141,0.09009009);(281.8761,0.09409409);(300.0289,0.23323323);(314.915,0.12012012);(315.0505,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(123.044,0.134);(137.024,0.106);(167.033,0.11);(179.033,0.063);(200.045,0.055);(207.03,0.086);(208.035,0.086);(209.03,0.154);(224.064,0.052);(225.062,0.07);(243.064,0.068);(274.046,0.104);(283.045,0.053);(302.039,0.065);(317.066,1.0)
LC-MS/MS	LC-ESI-QTOF	Negative	high	View Spectrum	(97.03,0.132);(121.03,0.243);(151.002,0.099);(164.894,0.142);(165.018,0.699);(193.014,0.09);(281.876,0.094);(300.029,0.233);(314.915,0.12);(315.05,1.0)
LC-MS/MS	ESI- LC-Q-TOF/MS	Positive	low	View Spectrum	(123.0441,0.133);(137.0237,0.105);(167.0326,0.11);(179.0326,0.062);(200.0447,0.055);(207.0297,0.085);(208.0346,0.085);(209.0301,0.153);(224.0638,0.051);(225.0621,0.069);(243.0635,0.067);(274.0461,0.103);(283.0449,0.052);(302.0388,0.064);(317.0661,0.999)
LC-MS/MS	ESI- LC-Q-TOF/MS	Negative	low	View Spectrum	(97.0305,0.131);(121.0295,0.243);(151.0019,0.099);(164.8938,0.142);(165.0185,0.698);(193.0141,0.09);(281.8761,0.093);(300.0289,0.232);(314.915,0.119);(315.0505,0.999)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(55.01838972,0.1202037575);(57.03403978,0.1444248772);(83.01330434,0.1103580152);(85.0289544,0.0611489232);(109.0289544,3.778976717);(151.0395191,0.0991805742);(165.0187836,0.0506901);(167.0344337,0.5818466954);(209.0449984,0.2565821353);(219.0293483,0.0824369269);(221.0449984,0.2465768639);(233.0449984,0.1613947883);(235.0606485,0.0531909703);(259.0242629,0.1094935689);(259.0606485,0.0494191367);(261.039913,0.2519760856);(261.0762985,0.0695884768);(263.0555631,0.1403402149);(269.0449984,0.1987410033);(271.0242629,0.0885983491);(273.039913,0.2919282267);(275.0555631,0.2820780494);(285.039913,4.385220199);(287.0555631,2.247445955);(289.0348276,0.2609384594);(291.0504777,0.0871986231);(299.0555631,0.7708225726);(299.0555631,10.03226597);(301.0348276,0.4394828049);(301.0348276,0.4041137642);(317.0661278,74.14333719)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(31.01838972,0.3167964171);(43.01838972,0.3826010582);(55.01838972,0.5751598574);(56.99765427,0.321088708);(79.01838972,1.408673222);(99.04460446,0.3713676837);(109.0289544,9.111878907);(151.0395191,1.224663562);(167.0344337,1.539814837);(181.0500838,0.7459949286);(209.0449984,0.3584844048);(219.0293483,0.3819812584);(233.0449984,0.869682098);(235.0606485,0.52332327);(245.0449984,0.4108248407);(257.0449984,0.330673426);(259.0242629,1.358312447);(259.0606485,0.793892849);(261.039913,1.613170224);(261.0762985,0.8870178912);(263.0555631,0.5345717399);(269.0449984,1.176953745);(273.039913,0.7707333288);(275.0555631,0.6975466069);(285.039913,7.176372674);(287.0555631,8.79274575);(299.0555631,0.865278852);(299.0555631,12.4609763);(301.0348276,1.763538874);(301.0348276,0.7588747481);(317.0661278,41.47700549)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(51.0234751,5.04134705);(53.03912516,2.741266475);(55.01838972,2.439378202);(67.01838972,1.995526849);(79.01838972,3.376723738);(81.03403978,1.607476127);(83.01330434,1.202663447);(83.04968984,3.963882567);(99.04460446,1.838143083);(109.0289544,10.40799537);(121.0289544,3.856835074);(125.023869,1.406752086);(125.0602545,1.910324842);(137.023869,9.700704985);(151.0395191,4.238676038);(153.0187836,1.560443636);(167.0344337,8.280688839);(229.0500838,1.581064943);(243.0293483,4.116992683);(243.0657338,2.698725326);(245.0449984,2.252164273);(255.0293483,1.433615187);(257.0449984,1.443826364);(261.039913,1.605261878);(269.0449984,7.086356182);(275.0555631,1.307828436);(285.039913,2.694480953);(287.0555631,1.506069226);(299.0555631,4.162387717);(301.0348276,1.251740447);(301.0348276,1.29065798)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(31.01838972,0.1644120382);(41.00273965,0.0963798786);(55.01838972,0.1669338635);(57.03403978,0.0594109352);(83.01330434,0.0553800444);(107.0133043,0.0780700202);(123.0446045,0.250406914);(135.008219,0.9760906235);(147.008219,0.0682041026);(149.023869,1.565848047);(165.0187836,2.051088609);(167.0344337,0.2296861688);(179.0344337,0.4109115843);(207.0293483,1.070314064);(231.0293483,0.1162048805);(257.0449984,0.2055743786);(259.0242629,0.1748448389);(259.0606485,1.583248748);(261.039913,0.0641993269);(267.0293483,0.0679351829);(271.0242629,0.0764405717);(273.039913,0.3992559293);(283.0242629,1.137137422);(285.039913,1.427061183);(287.0191776,0.0590798344);(289.0348276,0.2176375262);(297.039913,1.776199982);(297.039913,0.4925841388);(299.0191776,0.1581575624);(299.0191776,0.8924414676);(315.0504777,83.90886013)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(41.00273965,0.5204400124);(55.01838972,0.7494227899);(57.03403978,0.3649021961);(107.0133043,0.426815488);(123.0446045,0.5523332751);(135.008219,0.7747840387);(149.023869,3.02683092);(165.0187836,4.205208329);(179.0344337,0.7513419674);(207.0293483,2.371406954);(217.0136983,0.4824674249);(219.0293483,0.327573772);(231.0293483,1.018154705);(243.0293483,0.5485666925);(257.0086129,1.030965659);(257.0449984,1.425108578);(259.0242629,1.944390127);(259.0606485,2.86203083);(267.0293483,0.6003476794);(269.0086129,0.3797569366);(271.0242629,1.537700213);(273.039913,2.954317407);(283.0242629,2.79437989);(285.039913,3.195162213);(287.0191776,0.3500876918);(289.0348276,0.4191412621);(297.039913,3.122476808);(297.039913,1.143074176);(299.0191776,1.287084684);(299.0191776,9.625891841);(315.0504777,49.20783544)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,4.445697528);(43.01838972,1.499414633);(55.01838972,1.853637594);(65.00273965,6.671145701);(67.01838972,2.730818689);(79.01838972,1.899149504);(81.03403978,1.780629347);(97.0289544,3.179812936);(107.0133043,4.507047744);(119.0133043,2.130736586);(123.0446045,5.902410002);(135.008219,6.942924453);(139.0395191,1.266949158);(147.008219,3.05597716);(149.023869,7.994619736);(151.0031336,2.661329021);(165.0187836,3.886545124);(179.0344337,1.720144297);(189.0187836,1.364437542);(217.0136983,2.39539937);(231.0293483,7.311343888);(243.0293483,1.806562749);(257.0086129,3.125099384);(259.0242629,3.157342522);(267.0293483,1.899119195);(271.0242629,1.306784823);(273.039913,1.295267544);(283.0242629,1.550565997);(285.039913,3.060828807);(297.039913,2.311197239);(299.0191776,5.287061725)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(317.06557,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(167.03388,3.0);(229.04953,3.0);(287.05501,3.0);(317.06557,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(68.9971,32.0);(85.0284,7.0);(123.04405,6.0);(153.05462,26.0);(153.05462,26.0);(167.03388,100.0);(181.04953,25.0);(287.05501,20.0);(317.06557,52.0)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(165.01932,5.0);(193.01424,3.0);(315.05102,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(121.02949,7.0);(121.02949,7.0);(165.01932,39.0);(193.01424,24.0);(269.04554,17.0);(287.0561,4.0);(315.05102,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(65.00328,71.0);(109.02949,57.0);(121.02949,39.0);(143.05023,54.0);(147.04514,57.0);(151.04006,79.0);(165.01932,100.0);(171.04514,61.0);(193.01424,18.0);(241.05062,50.0);(269.04554,68.0);(285.04045,39.0);(315.05102,50.0)

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

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Showing entry for Rhamnetin