Hulupone
precursor
Showing entry for Hulupone
Identification
- PhytoHub ID
- PHUB002502
- Name
- Hulupone
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 468-62-2
- Average Mass
- 332.44
- Monoisotopic Mass
- 332.198759382
- Chemical Formula
- C20H28O4
- IUPAC Name
- 4-hydroxy-2,2-bis(3-methylbut-2-en-1-yl)-5-(3-methylbutanoyl)cyclopent-4-ene-1,3-dione
- InChI Key
- YDAFVJGIRJZGKB-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C20H28O4/c1-12(2)7-9-20(10-8-13(3)4)18(23)16(17(22)19(20)24)15(21)11-14(5)6/h7-8,14,22H,9-11H2,1-6H3
- SMILES
[#6]-[#6](-[#6])-[#6]-[#6](=O)-[#6]-1=[#6](-[#8])-[#6](=O)C([#6]\[#6]=[#6](/[#6])-[#6])([#6]\[#6]=[#6](/[#6])-[#6])[#6]-1=O |c:6|
- Structure
Structure for Hulupone
Calculated Properties
- Solubility (ALOGPS)
- 2.46e-02 g/l
- LogS (ALOGPS)
- -4.13
- LogP (ALOGPS)
- 3.18
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 1
- Rotatable Bond Count
- 7
- Polar Surface Area
- 71.44
- Refractivity
- 98.2576
- Polarizability
- 36.588466729166335
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -6.271970445206039
- pKa (strongest acidic)
- 3.329422850466304
- Number of Rings
- 1
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (41.00219012,1.131524792);(41.03857442,1.738479843);(42.04639902,1.407466882);(43.05422362,3.986944785);(57.06987282,1.87700401);(67.05422362,2.343817529);(68.06204822,0.9380582932);(68.99710422,1.222110692);(69.06987282,2.903494038);(85.06478692,2.487033776);(96.99201832,1.505954006);(150.1402942,0.9683689784);(154.0624397,1.462664507);(178.1352083,1.698372806);(205.1222978,1.081747511);(206.1301224,2.00234363);(207.137947,1.898297427);(247.1328611,1.175210521);(263.1277752,1.565112141);(264.1355998,0.9806266015);(275.1277752,2.263398601);(275.2005438,0.894097469);(289.1434244,2.575620132);(290.151249,1.500076839);(291.1590736,1.595945839);(303.1954579,2.106872908);(304.2032825,1.635440049);(314.1876333,1.334139551);(315.1954579,2.067858902);(316.1668982,1.006111417);(317.1747228,4.080245133) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (41.03857442,2.382359338);(43.05422362,1.400735807);(55.05422362,2.805940299);(56.06204822,0.9155065545);(67.05422362,2.058600993);(69.06987282,2.724554029);(71.03115062,0.8907701652);(73.04679982,3.958428741);(74.05462442,0.8515248774);(75.02606472,1.714575899);(85.06478692,4.553230851);(89.04171392,1.005942033);(169.0315421,1.811674019);(183.0835756,0.9405503452);(198.1070494,0.8585902234);(211.0784897,1.199397537);(226.1019635,0.8835333512);(279.1774708,0.8759496942);(303.1954579,1.974395125);(320.1802095,0.8541062084);(335.167299,1.223763688);(347.167299,3.510931267);(348.16999,0.9439803049);(361.1829482,2.104584653);(362.1907728,0.9779553047);(363.1985974,1.215602663);(376.2428063,0.8724157752);(387.2349817,1.289538816);(388.206422,1.127420108);(389.2142466,5.744828583);(390.2170218,1.742698387) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (41.00219012,1.131524792);(41.03857442,1.738479843);(42.04639902,1.407466882);(43.05422362,3.986944785);(57.06987282,1.87700401);(67.05422362,2.343817529);(68.06204822,0.9380582932);(68.99710422,1.222110692);(69.06987282,2.903494038);(85.06478692,2.487033776);(96.99201832,1.505954006);(150.1402942,0.9683689784);(154.0624397,1.462664507);(178.1352083,1.698372806);(205.1222978,1.081747511);(206.1301224,2.00234363);(207.137947,1.898297427);(247.1328611,1.175210521);(263.1277752,1.565112141);(264.1355998,0.9806266015);(275.1277752,2.263398601);(275.2005438,0.894097469);(289.1434244,2.575620132);(290.151249,1.500076839);(291.1590736,1.595945839);(303.1954579,2.106872908);(304.2032825,1.635440049);(314.1876333,1.334139551);(315.1954579,2.067858902);(316.1668982,1.006111417);(317.1747228,4.080245133) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (57.07042529,1.242768855);(69.07042529,1.224489273);(85.06533991,1.580869772);(99.08098997,0.6896084374);(147.1173755,1.691946905);(149.1330255,3.200585767);(151.1486756,3.258955172);(153.1643257,1.066066338);(175.1122901,0.5940362532);(177.1279402,0.9409962177);(179.1435902,1.635823351);(205.1228548,0.8166032409);(233.0813839,0.5344936797);(247.1334195,3.631835062);(249.1490695,1.319783028);(257.1177694,0.8675469559);(259.1334195,0.769342449);(263.1283341,0.7951928003);(271.1334195,0.8304091112);(273.185455,2.51997261);(275.1283341,6.264167844);(275.2011051,0.6340264935);(277.1439842,2.659959673);(277.2167552,0.9978389085);(289.1439842,4.196031002);(291.1596342,6.479402342);(293.1752843,1.399727122);(297.185455,2.637906045);(315.1960197,13.590171);(317.1752843,0.5929965979);(333.2065844,31.33644769) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (45.07042529,1.427984818);(57.07042529,3.162398948);(67.05477522,1.573156919);(69.07042529,7.346028701);(85.06533991,3.149600939);(145.1017254,1.92752748);(147.1173755,3.753575864);(149.1330255,5.622014722);(151.1486756,2.116873374);(153.1643257,1.326232979);(175.1122901,1.327408406);(177.1279402,1.719477976);(179.1435902,1.245339213);(203.1072047,2.683498344);(205.1228548,2.518249426);(207.1385048,1.255355815);(209.1541549,1.227251526);(217.0500838,3.400470992);(219.0657338,3.849292574);(233.0813839,2.086969556);(257.1177694,6.323780364);(259.1334195,4.264698926);(271.169805,1.041801794);(275.1283341,13.69834848);(277.1439842,4.653288815);(289.1439842,2.234471257);(291.1596342,2.730226086);(293.1752843,2.148561156);(297.185455,1.195281405);(315.1960197,4.354456346);(333.2065844,4.6363768) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03912516,2.512045068);(43.05477522,1.048963541);(57.07042529,6.112380742);(67.05477522,3.543355291);(69.07042529,4.378875727);(81.07042529,8.00629228);(91.05477522,4.184741177);(93.07042529,3.23832178);(95.08607535,4.234742312);(107.0860754,2.271648276);(109.1017254,0.9239069477);(123.08099,1.081444313);(131.0860754,1.230168241);(145.1017254,2.081870916);(147.1173755,16.65227303);(149.1330255,11.37359055);(151.1486756,1.962969085);(157.1017254,1.094897385);(175.1122901,2.283313335);(189.1279402,0.9153343837);(191.0708192,2.374762921);(203.1072047,1.079507133);(205.1228548,2.61899521);(217.0500838,2.966939014);(217.1228548,0.9558860615);(219.0657338,3.289209487);(257.1177694,1.608496123);(259.1334195,1.804906778);(263.1283341,1.24452593);(275.2011051,1.005072611);(317.1752843,1.920564357) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.05477522,0.1189474159);(55.05477522,0.1224950896);(57.07042529,1.955345186);(67.05477522,0.1817275129);(69.07042529,0.9897757505);(83.04968984,0.9029614503);(85.06533991,0.7895011918);(97.06533991,0.3277062273);(123.0446045,0.3145908198);(149.1330255,0.167720228);(153.0551691,0.1681979381);(177.0551691,0.2104846176);(177.1279402,0.4469273063);(179.0708192,0.3307360055);(205.1228548,0.4268125406);(229.1228548,0.2114467627);(245.1177694,0.5785471987);(247.1334195,11.41760134);(261.112684,0.3311961279);(263.1283341,3.794708767);(273.112684,1.209832307);(273.185455,0.2612829217);(275.1283341,2.585389017);(275.2011051,0.1708071826);(287.1283341,1.239601676);(289.1439842,3.45717681);(291.1596342,0.5638571697);(301.1803697,1.262511691);(313.1803697,5.346928258);(315.1596342,0.1832410542);(331.1909343,59.93194243) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,1.184992263);(43.01838972,0.4810342361);(57.07042529,3.023791511);(67.05477522,0.779974282);(69.07042529,1.034896372);(81.03403978,0.5016574037);(83.04968984,6.41784781);(85.06533991,5.556360513);(87.08098997,0.8879114081);(97.06533991,3.804803323);(149.1330255,1.051524764);(175.0395191,0.9580916584);(177.0551691,1.604145416);(177.1279402,1.239662346);(179.0708192,1.764036226);(189.1279402,0.6105760995);(229.1228548,1.412920424);(245.1177694,2.066295796);(247.1334195,27.87989448);(261.112684,1.177426994);(263.1283341,4.04486791);(271.169805,1.155824002);(273.112684,0.8810281345);(275.1283341,1.30857946);(275.2011051,2.178415274);(287.1283341,1.759094425);(289.1439842,4.244318787);(291.1596342,1.049903667);(299.1647196,0.6155644307);(313.1803697,2.885933251);(331.1909343,16.43862733) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00273965,4.698475591);(43.01838972,1.756418114);(55.05477522,3.513211389);(57.07042529,5.196038379);(67.05477522,2.591883009);(69.03403978,3.022565588);(69.07042529,3.092794707);(81.03403978,2.292670044);(81.07042529,2.229656076);(83.04968984,3.844251733);(85.06533991,4.139013383);(97.06533991,4.996431078);(143.0860754,2.599871386);(145.1017254,2.599871386);(147.1173755,6.419308273);(149.1330255,8.539126033);(151.1486756,1.962085807);(175.1122901,1.668894093);(177.1279402,3.519306595);(203.1072047,1.507216438);(229.1228548,1.441121187);(231.1021193,1.693137588);(231.1385048,1.969856262);(245.1177694,3.553023249);(247.1334195,5.629319043);(261.112684,1.555682818);(273.112684,3.57317063);(275.1283341,3.04469213);(287.1283341,2.22837656);(313.1803697,3.052281764);(315.1596342,2.07024967) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (191.07027,4.4);(209.08084,6.5);(209.08084,6.5);(221.08084,18.01);(221.08084,18.01);(221.08084,18.01);(237.11214,5.48);(249.14852,6.23);(249.14852,6.23);(249.14852,6.23);(249.14852,6.23);(263.12779,5.66);(265.14344,4.31);(265.14344,4.31);(265.14344,4.31);(265.14344,4.31);(265.14344,4.31);(275.12779,4.9);(275.12779,4.9);(275.12779,4.9);(277.14344,30.63);(277.14344,30.63);(277.14344,30.63);(277.14344,30.63);(277.14344,30.63);(277.14344,30.63);(277.14344,30.63);(277.14344,30.63);(277.14344,30.63);(277.14344,30.63);(291.15909,16.88);(291.15909,16.88);(291.15909,16.88);(291.15909,16.88);(291.15909,16.88);(291.15909,16.88);(291.15909,16.88);(315.19547,8.08);(315.19547,8.08);(315.19547,8.08);(315.19547,8.08);(315.19547,8.08);(333.20604,100.0);(333.20604,100.0);(333.20604,100.0);(333.20604,100.0);(333.20604,100.0);(333.20604,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (41.03858,33.63);(43.01784,12.88);(43.05423,100.0);(57.06988,52.13);(69.06988,13.34);(85.06479,34.95);(149.13248,33.71);(151.14813,30.01);(179.07027,28.64);(181.08592,32.65);(191.07027,15.42);(193.08592,14.38);(195.10157,12.81);(205.04954,9.83);(207.06519,49.36);(207.06519,49.36);(209.08084,61.47);(209.08084,61.47);(221.08084,31.0);(221.08084,31.0);(221.08084,31.0);(223.09649,27.91);(223.09649,27.91);(249.11214,26.34);(249.11214,26.34);(263.12779,35.17);(265.14344,74.77);(265.14344,74.77);(265.14344,74.77);(265.14344,74.77);(265.14344,74.77);(277.14344,45.81);(277.14344,45.81);(277.14344,45.81);(277.14344,45.81);(277.14344,45.81);(277.14344,45.81);(277.14344,45.81);(277.14344,45.81);(277.14344,45.81);(277.14344,45.81);(291.15909,19.45);(291.15909,19.45);(291.15909,19.45);(291.15909,19.45);(291.15909,19.45);(291.15909,19.45);(291.15909,19.45);(293.17474,36.31);(293.17474,36.31);(293.17474,36.31);(293.17474,36.31);(293.17474,36.31);(305.21112,23.02);(305.21112,23.02);(305.21112,23.02);(315.19547,17.73);(315.19547,17.73);(315.19547,17.73);(315.19547,17.73);(315.19547,17.73);(331.19039,32.2);(331.19039,32.2);(333.20604,57.08);(333.20604,57.08);(333.20604,57.08);(333.20604,57.08);(333.20604,57.08);(333.20604,57.08) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (41.03858,84.19);(43.05423,37.05);(57.06988,29.49);(69.06988,52.53);(81.06988,78.91);(85.06479,77.5);(93.06988,22.22);(95.08553,47.64);(99.08044,26.3);(105.06988,100.0);(107.08553,63.45);(109.10118,45.7);(123.08044,23.83);(147.11683,40.37);(149.13248,71.74);(151.14813,44.86);(177.12739,36.01);(179.07027,47.05);(189.05462,48.93);(191.07027,25.55);(193.08592,50.75);(205.04954,28.72);(207.06519,25.24);(207.06519,25.24);(207.13796,25.7);(207.13796,25.7);(209.08084,24.95);(209.08084,24.95);(221.08084,32.59);(221.08084,32.59);(221.08084,32.59);(235.09649,26.86);(235.09649,26.86);(277.14344,49.69);(277.14344,49.69);(277.14344,49.69);(277.14344,49.69);(277.14344,49.69);(277.14344,49.69);(277.14344,49.69);(277.14344,49.69);(277.14344,49.69);(277.14344,49.69);(291.15909,30.23);(291.15909,30.23);(291.15909,30.23);(291.15909,30.23);(291.15909,30.23);(291.15909,30.23);(291.15909,30.23);(317.17474,29.68);(317.17474,29.68) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (331.19148,100.0);(331.19148,100.0);(331.19148,100.0);(331.19148,100.0);(331.19148,100.0);(331.19148,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (125.0608,5.84);(147.11792,10.68);(149.13357,9.26);(151.14922,9.36);(175.11284,4.71);(177.05572,6.43);(177.12849,7.96);(179.07137,13.37);(181.08702,5.57);(205.1234,12.71);(205.1234,12.71);(205.1234,12.71);(207.06628,6.27);(207.06628,6.27);(207.13905,4.54);(207.13905,4.54);(207.13905,4.54);(229.1234,47.12);(229.1234,47.12);(231.13905,10.31);(247.13397,63.4);(247.13397,63.4);(247.13397,63.4);(247.13397,63.4);(247.13397,63.4);(247.13397,63.4);(249.14962,6.18);(249.14962,6.18);(249.14962,6.18);(263.12888,7.68);(263.12888,7.68);(263.12888,7.68);(263.12888,7.68);(263.12888,7.68);(263.12888,7.68);(273.11323,8.48);(273.11323,8.48);(275.12888,14.68);(275.12888,14.68);(275.12888,14.68);(275.12888,14.68);(275.12888,14.68);(289.14453,8.29);(289.14453,8.29);(289.14453,8.29);(291.16018,5.43);(303.19657,5.14);(303.19657,5.14);(303.19657,5.14);(313.18092,10.56);(313.18092,10.56);(313.18092,10.56);(331.19148,100.0);(331.19148,100.0);(331.19148,100.0);(331.19148,100.0);(331.19148,100.0);(331.19148,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,11.9);(67.01894,16.76);(81.03459,9.71);(85.06589,30.71);(87.08154,23.05);(125.0608,11.16);(147.11792,12.71);(149.13357,18.59);(153.05572,12.44);(153.05572,12.44);(155.07137,12.1);(155.07137,12.1);(177.05572,58.31);(179.07137,84.91);(181.08702,11.87);(193.05063,100.0);(195.06628,23.4);(197.08193,17.58);(205.05063,27.3);(205.05063,27.3);(205.1234,10.56);(205.1234,10.56);(205.1234,10.56);(207.06628,23.27);(207.06628,23.27);(207.13905,13.24);(207.13905,13.24);(207.13905,13.24);(219.06628,18.0);(219.06628,18.0);(221.08193,20.02);(221.08193,20.02);(245.11832,12.83);(245.11832,12.83);(245.11832,12.83);(245.11832,12.83);(245.11832,12.83);(245.11832,12.83);(247.09758,47.96);(247.09758,47.96);(263.12888,15.67);(263.12888,15.67);(263.12888,15.67);(263.12888,15.67);(263.12888,15.67);(263.12888,15.67);(315.16018,9.88);(315.16018,9.88) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Beer | Beverages, Alcoholic | Publications | Show |
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