metabolite

Showing entry for 4-Deoxyhumulone

Identification

PhytoHub ID
PHUB001401
Name
4-Deoxyhumulone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
346.467
Monoisotopic Mass
346.214409446
Chemical Formula
C21H30O4
IUPAC Name
3-methyl-1-[2,4,6-trihydroxy-3,5-bis(3-methylbut-2-en-1-yl)phenyl]butan-1-one
InChI Key
NQYBQBZOHCACCR-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C21H30O4/c1-12(2)7-9-15-19(23)16(10-8-13(3)4)21(25)18(20(15)24)17(22)11-14(5)6/h7-8,14,23-25H,9-11H2,1-6H3
SMILES
CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.04e-02 g/l
LogS (ALOGPS)
-3.84
LogP (ALOGPS)
4.24
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
7
Polar Surface Area
77.76
Refractivity
104.66559999999996
Polarizability
40.26967944812846
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.662644525703825
pKa (strongest acidic)
7.614550726665848
Number of Rings
1
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Miscellaneous phytochemical metabolites
Class
Miscellaneous phytochemical metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
HumuloneMiscellaneous phytochemicalsMiscellaneous phytochemicalsNot AvailableShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Carbonyl compounds
Direct Parent Name
Alkyl-phenylketones
Alternative Parent Names
["Acylphloroglucinols and derivatives", "Aryl alkyl ketones", "Benzoyl derivatives", "Butyrophenones", "Hydrocarbon derivatives", "Organic oxides", "Polyols", "Vinylogous acids"]
External Descriptor Annotations
Not Available
Substituent Names
["Acylphloroglucinol derivative", "Alkyl-phenylketone", "Aromatic homomonocyclic compound", "Aryl alkyl ketone", "Benzenetriol", "Benzenoid", "Benzoyl", "Butyrophenone", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxide", "Phenol", "Phloroglucinol derivative", "Polyol", "Vinylogous acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(39.02292522,1.401025991);(41.00219012,2.357666501);(41.03857442,6.017081054);(42.04639902,1.562453641);(43.05422362,3.180041933);(55.05422362,3.649794979);(85.06478692,2.128306724);(111.0804361,1.545352688);(221.0808276,1.96543434);(221.1535962,1.418837843);(233.0808276,1.507397609);(247.0964768,1.522619408);(261.1485103,5.442568824);(262.1563349,1.543973847);(273.112126,1.416558466);(288.1355998,1.462748289);(289.1434244,16.44577427);(290.1468337,3.206048927);(290.151249,3.056245049);(291.1590736,4.216588729);(302.151249,1.45497229);(303.1590736,6.189119833);(304.1668982,3.498108219);(305.1747228,3.473370567);(328.2032825,1.653591311);(329.2111071,1.470894424);(330.1825474,2.19372552);(331.190372,8.896569525);(332.1937846,2.041127089);(345.2060212,1.511631248);(346.2138458,2.570370864)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(41.03857442,2.174015889);(43.05422362,1.148972671);(55.05422362,1.481843038);(57.06987282,1.671195396);(73.04679982,3.325327831);(85.06478692,0.9894079898);(261.1669075,0.6281033601);(461.2901547,0.7896473531);(477.2670817,0.5295583308);(478.2749063,0.5767004042);(489.2850688,1.607453961);(490.2875438,0.6618771158);(490.2928934,1.681845922);(491.2953698,0.6927606884);(491.300718,0.7745340717);(505.2619958,10.09513253);(506.2641227,4.554876467);(506.2698204,1.003230481);(507.262686,2.072648476);(507.277645,1.338472396);(508.2634657,0.5759392129);(508.2797747,0.6043140714);(519.277645,1.469127305);(520.2798043,0.6797494446);(520.2854696,0.5960471941);(521.2932942,0.7793028944);(546.3011188,0.9458550582);(547.3089434,12.65951362);(548.311163,6.14843708);(549.3099874,2.801249163);(550.3107271,0.8142075705)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(41.00219012,1.224063315);(41.03857442,3.215315581);(42.04639902,2.221238576);(43.05422362,7.138676743);(44.06204822,0.8940961606);(55.05422362,1.269413048);(57.06987282,3.002237508);(81.06987282,1.098604206);(85.06478692,1.308736115);(107.0491377,0.7992938959);(109.0647869,0.9421351184);(111.0804361,0.9974307782);(221.0808276,1.020422555);(261.1485103,3.607060405);(262.1563349,0.9494187619);(288.1355998,1.082335395);(289.1434244,9.579462912);(290.1468337,1.867484393);(290.151249,2.31631188);(291.1590736,2.748080161);(302.151249,0.9217804599);(303.1590736,3.621681492);(304.1624841,0.7476622142);(304.1668982,2.132427184);(305.1747228,1.794374911);(328.2032825,0.8583296347);(329.2111071,0.7490093328);(330.1825474,1.348963372);(331.190372,5.470669105);(332.1937846,1.255127707);(346.2138458,1.408177973)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(41.03912516,0.338984648);(43.05477522,0.4785276237);(57.07042529,1.248512448);(67.05477522,0.4983138668);(69.07042529,2.449123464);(71.08607535,0.2634020661);(85.06533991,1.929376973);(205.0864693,0.4462431158);(219.1021193,0.1997480723);(233.0813839,0.4757209389);(247.097034,0.6411217016);(249.112684,0.3004072738);(259.1334195,0.4446697783);(261.1490695,4.756157328);(263.1647196,1.576176377);(271.1334195,0.4708441572);(273.1490695,0.2094944893);(275.1283341,0.2415121301);(277.1439842,0.9818947667);(279.1596342,0.5805108557);(285.1490695,0.4562210743);(287.1647196,0.3950576811);(289.1439842,9.087266459);(289.1803697,0.3459297807);(291.1596342,3.275215357);(303.1596342,5.595449921);(305.1752843,7.662123539);(307.1909343,1.538588408);(329.2116698,9.738293428);(331.1909343,0.7143441593);(347.2222345,42.66076812)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(41.03912516,1.028999255);(43.05477522,0.9869541246);(45.03403978,0.7097783493);(57.07042529,3.080446906);(67.05477522,2.218177425);(69.07042529,10.64215221);(71.08607535,0.5912452294);(85.06533991,3.956238213);(205.0864693,0.5996639461);(217.0500838,0.7476951162);(219.0657338,0.7035647806);(231.0657338,5.164854604);(233.0813839,6.671626008);(235.097034,1.36688966);(245.0813839,0.5380284183);(247.097034,2.543606373);(249.112684,0.8265199494);(261.1490695,0.7741317181);(263.1647196,0.8223710804);(271.1334195,4.186432585);(273.112684,0.5432497295);(273.1490695,1.000341143);(279.1596342,0.5425290528);(289.1439842,22.89625724);(291.1596342,5.712513197);(303.1596342,3.02302568);(305.1752843,3.143028497);(307.1909343,1.938605444);(329.2116698,4.873812396);(331.1909343,0.7647278494);(347.2222345,7.402533825)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03912516,2.613411215);(43.05477522,1.168495986);(53.03912516,2.298185348);(57.07042529,6.537133788);(67.05477522,5.906677467);(69.07042529,9.178248489);(71.08607535,2.631735219);(83.08607535,1.423304496);(85.06533991,1.042674762);(109.0653399,1.99449367);(191.0708192,1.648300767);(203.0708192,2.965728846);(205.0864693,6.498326578);(207.1021193,1.947705938);(217.0500838,2.571201035);(217.1228548,1.862344871);(219.0657338,2.720125709);(219.1385048,2.196087379);(221.0813839,2.828032719);(231.0657338,7.016760292);(233.0813839,10.6637593);(235.097034,2.278074328);(247.097034,1.661191731);(259.1334195,1.558649406);(271.1334195,2.8800218);(273.112684,1.684394249);(273.1490695,1.96976056);(279.1596342,1.052113703);(289.1439842,2.453827154);(329.2116698,3.793470347);(331.1909343,2.955762846)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(55.05477522,0.12845662);(57.07042529,2.032237435);(69.07042529,0.2066273653);(81.07042529,0.5061103029);(83.04968984,0.9354084867);(85.06533991,0.8231922293);(97.06533991,0.4739977048);(109.0653399,0.150530465);(187.1122901,0.2837486778);(189.1279402,0.3453212575);(191.1435902,0.6162886456);(193.1592403,0.1302809254);(205.1228548,0.2638765609);(207.1385048,0.4019049776);(219.1385048,0.1500509014);(235.1334195,0.2007826011);(243.1385048,0.5240250429);(259.1334195,0.6690949463);(261.1490695,12.09083791);(277.1439842,1.039535624);(285.1490695,0.1407186733);(287.1283341,1.274077378);(289.1439842,2.714435147);(301.1439842,1.321639649);(303.1596342,3.506037573);(305.1752843,0.5753358413);(313.1803697,0.2417526107);(315.1960197,0.4278577437);(327.1960197,3.548478736);(329.1752843,0.1956725802);(345.2065844,64.08168539)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(41.00273965,0.9060885179);(43.01838972,0.4761532859);(57.07042529,3.252521373);(65.03912516,0.5248341551);(67.05477522,0.846834945);(69.07042529,1.499140996);(81.03403978,0.5221063292);(81.07042529,0.4533667205);(83.04968984,6.884691864);(85.06533991,6.004890678);(87.08098997,0.9577768605);(97.06533991,0.5606071936);(189.0551691,0.4523989959);(191.0708192,0.8671028031);(191.1435902,0.8519514863);(193.0864693,1.405268945);(219.1385048,0.5740539789);(243.1385048,3.360178896);(259.1334195,2.633399692);(261.1490695,30.98986865);(275.1283341,0.5593653048);(277.1439842,2.804886284);(287.1283341,0.9666155957);(289.1439842,1.442354695);(301.1439842,2.019836796);(303.1596342,4.495239352);(305.1752843,0.9162510706);(313.1803697,0.5768845536);(315.1960197,0.5748350622);(327.1960197,2.48445721);(345.2065844,19.13603771)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,5.214488135);(43.01838972,1.561540972);(55.05477522,2.543457899);(57.07042529,5.529914933);(65.03912516,1.392553835);(67.05477522,1.770831952);(69.03403978,2.972063812);(69.07042529,1.832404172);(81.03403978,1.803468902);(81.07042529,1.818840759);(83.04968984,3.175597057);(85.06533991,4.621059682);(97.06533991,6.262450502);(121.0653399,7.615902086);(123.08099,3.288753681);(187.1122901,3.221992693);(191.1435902,2.859626017);(193.0864693,1.480346038);(207.1385048,1.509559705);(243.1385048,2.168499242);(245.1177694,2.104903621);(259.1334195,4.272547802);(261.1490695,6.177079022);(275.1283341,2.27890536);(287.1283341,4.837911531);(289.1439842,4.565263723);(301.1439842,4.346729435);(303.1596342,1.470138228);(313.1803697,1.289554655);(327.1960197,2.938558722);(329.1752843,3.075055827)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(345.20713,100.0);(345.20713,100.0);(345.20713,100.0);(345.20713,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(189.05572,5.24);(193.08702,10.37);(203.07137,5.14);(205.08702,7.44);(257.11832,6.43);(257.11832,6.43);(259.13397,8.78);(259.13397,8.78);(261.14962,51.89);(261.14962,51.89);(261.14962,51.89);(261.14962,51.89);(261.14962,51.89);(263.16527,7.07);(287.12888,5.07);(287.12888,5.07);(287.12888,5.07);(287.12888,5.07);(287.12888,5.07);(289.14453,5.49);(289.14453,5.49);(289.14453,5.49);(303.16018,4.82);(303.16018,4.82);(303.16018,4.82);(303.16018,4.82);(303.16018,4.82);(303.16018,4.82);(327.19657,9.84);(327.19657,9.84);(327.19657,9.84);(327.19657,9.84);(345.20713,100.0);(345.20713,100.0);(345.20713,100.0);(345.20713,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,100.0);(57.07097,30.31);(67.01894,78.33);(69.03459,33.67);(69.07097,30.13);(71.05024,43.28);(83.05024,17.37);(93.07097,27.05);(95.08662,26.54);(97.06589,23.06);(109.06589,60.34);(109.06589,60.34);(111.08154,20.57);(191.07137,31.85);(193.08702,41.71);(195.10267,40.21);(205.08702,45.3);(207.10267,16.4);(219.10267,72.17);(233.08193,14.96);(233.08193,14.96);(235.13397,17.05);(235.13397,17.05);(245.11832,35.66);(247.13397,64.19);(247.13397,64.19);(247.13397,64.19);(247.13397,64.19);(261.14962,46.45);(261.14962,46.45);(261.14962,46.45);(261.14962,46.45);(261.14962,46.45);(277.14453,23.35);(277.14453,23.35);(277.14453,23.35);(277.14453,23.35);(287.12888,20.81);(287.12888,20.81);(287.12888,20.81);(287.12888,20.81);(287.12888,20.81);(301.14453,34.89);(301.14453,34.89);(301.14453,34.89);(301.14453,34.89);(301.14453,34.89);(301.18092,24.73);(303.16018,53.84);(303.16018,53.84);(303.16018,53.84);(303.16018,53.84);(303.16018,53.84);(303.16018,53.84);(327.19657,28.16);(327.19657,28.16);(327.19657,28.16);(327.19657,28.16);(329.17583,26.62);(329.17583,26.62);(329.17583,26.62)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(209.11722,3.58);(233.08084,4.52);(233.08084,4.52);(235.09649,6.86);(235.09649,6.86);(235.09649,6.86);(289.14344,3.29);(289.14344,3.29);(291.15909,25.96);(291.15909,25.96);(291.15909,25.96);(291.15909,25.96);(291.15909,25.96);(291.15909,25.96);(291.15909,25.96);(291.15909,25.96);(291.15909,25.96);(291.15909,25.96);(305.17474,5.45);(305.17474,5.45);(305.17474,5.45);(305.17474,5.45);(305.17474,5.45);(305.17474,5.45);(305.17474,5.45);(305.17474,5.45);(329.21112,3.36);(329.21112,3.36);(329.21112,3.36);(347.22169,100.0);(347.22169,100.0);(347.22169,100.0);(347.22169,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(43.05423,11.91);(57.06988,14.06);(205.08592,11.74);(207.10157,62.66);(209.11722,17.46);(221.08084,15.25);(221.08084,15.25);(223.09649,16.73);(223.09649,16.73);(233.08084,75.32);(233.08084,75.32);(235.09649,100.0);(235.09649,100.0);(235.09649,100.0);(249.11214,11.77);(249.11214,11.77);(249.11214,11.77);(291.15909,44.75);(291.15909,44.75);(291.15909,44.75);(291.15909,44.75);(291.15909,44.75);(291.15909,44.75);(291.15909,44.75);(291.15909,44.75);(291.15909,44.75);(291.15909,44.75);(305.17474,11.82);(305.17474,11.82);(305.17474,11.82);(305.17474,11.82);(305.17474,11.82);(305.17474,11.82);(305.17474,11.82);(305.17474,11.82);(307.19039,17.75);(307.19039,17.75);(307.19039,17.75);(307.19039,17.75);(307.19039,17.75);(347.22169,21.14);(347.22169,21.14);(347.22169,21.14);(347.22169,21.14)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03858,18.72);(43.05423,14.62);(57.06988,8.74);(109.06479,8.45);(203.07027,27.18);(205.08592,17.67);(207.10157,24.09);(209.11722,8.53);(219.06519,14.44);(219.06519,14.44);(221.08084,18.1);(221.08084,18.1);(223.09649,21.11);(223.09649,21.11);(225.11214,8.75);(225.11214,8.75);(231.06519,20.83);(231.06519,20.83);(233.08084,100.0);(233.08084,100.0);(235.09649,89.94);(235.09649,89.94);(235.09649,89.94);(237.14852,7.82);(237.14852,7.82);(239.16417,17.01);(239.16417,17.01);(245.08084,9.25);(245.08084,9.25);(247.09649,56.07);(247.09649,56.07);(247.09649,56.07);(249.11214,47.18);(249.11214,47.18);(249.11214,47.18);(275.12779,15.46);(275.12779,15.46);(277.17982,16.17);(277.17982,16.17);(291.15909,12.44);(291.15909,12.44);(291.15909,12.44);(291.15909,12.44);(291.15909,12.44);(291.15909,12.44);(291.15909,12.44);(291.15909,12.44);(291.15909,12.44);(291.15909,12.44);(305.17474,12.28);(305.17474,12.28);(305.17474,12.28);(305.17474,12.28);(305.17474,12.28);(305.17474,12.28);(305.17474,12.28);(305.17474,12.28)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
HumuloneBeerBeverages, Alcoholic PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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