PhytoHub: Showing entry for Paeonol

Paeonol

Identification

PhytoHub ID

PHUB000626

Name

Paeonol

Systematic Name

Not Available

Synonyms

2'-Hydroxy-4'-methoxyacetophenone

CAS Number

Not Available

Average Mass

166.176

Monoisotopic Mass

166.062994182

Chemical Formula

C₉H₁₀O₃

IUPAC Name

1-(2-hydroxy-4-methoxyphenyl)ethan-1-one

InChI Key

UILPJVPSNHJFIK-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3

SMILES

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

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.98e+00 g/l
LogS (ALOGPS): -1.75
LogP (ALOGPS): 1.60
Hydrogen Acceptors: 3
Hydrogen Donors: 1
Rotatable Bond Count: 2
Polar Surface Area: 46.53
Refractivity: 44.904900000000005
Polarizability: 16.92514999962969
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -4.847337048730731
pKa (strongest acidic): 9.054082275513046
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Phenolic acids
Sub-class: Miscellaneous phenolic acids

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: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acetophenones", "Alkyl aryl ethers", "Anisoles", "Aryl alkyl ketones", "Benzoyl derivatives", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Organic oxides", "Phenoxy compounds", "Vinylogous acids"]
External Descriptor Annotations: ["methoxybenzene", "phenols"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Acetophenone", "Alkyl aryl ether", "Alkyl-phenylketone", "Anisole", "Aromatic homomonocyclic compound", "Aryl alkyl ketone", "Benzenoid", "Benzoyl", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Phenol", "Phenol ether", "Phenoxy compound", "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	(25.00727602,1.413710578);(26.01510062,1.132657573);(27.02292522,1.714679548);(41.00219012,1.253929928);(43.01783932,5.675685101);(67.01783932,1.581614974);(80.02566392,1.482422521);(81.03348852,1.979662496);(82.04131312,1.219657129);(83.01275342,1.095431281);(83.04913772,1.562298256);(107.0127534,2.196703636);(109.0284026,1.280474226);(121.0284026,3.322191756);(122.0362272,2.727404254);(123.0440518,7.866171549);(124.0518764,4.371217428);(125.059701,1.751553902);(134.0362272,1.820556533);(135.0440518,2.673737948);(136.0518764,3.234089271);(137.059701,2.072794277);(138.0675256,2.040187448);(148.0518764,2.778196363);(149.059701,3.069754614);(150.0311413,4.882535096);(151.0389659,15.76420986);(152.0423654,1.445991088);(165.0546151,2.575604862);(166.0624397,12.70188074);(167.0658469,1.312995768)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,1.448883847);(27.02292522,1.52689839);(43.01783932,4.214767345);(55.01783932,1.009611792);(67.01783932,1.381979927);(80.02566392,1.063947396);(81.03348852,1.52149632);(82.04131312,0.8747215286);(83.01275342,0.955851858);(83.04913772,1.231914485);(97.02840262,0.9971012245);(107.0127534,1.902582148);(109.0284026,1.27586209);(121.0284026,2.988982851);(122.0362272,1.961525133);(123.0440518,4.51137954);(124.0518764,3.143741099);(125.059701,1.259702149);(134.0362272,1.309328233);(135.0440518,1.922928798);(136.0518764,2.221405378);(137.059701,1.490735399);(138.0675256,1.422855972);(148.0518764,1.992015994);(149.059701,2.290207883);(150.0311413,3.984893977);(151.0389659,13.48329256);(152.0423654,1.236771208);(165.0546151,1.776881102);(166.0624397,8.826501958);(167.0658469,0.9123971447)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,0.9608527542);(27.02292522,1.304106232);(43.01783932,2.041294575);(67.01783932,1.22125745);(73.04679982,7.841263135);(80.02566392,1.003838653);(81.03348852,1.728838977);(83.04913772,1.525349608);(89.04171392,1.079238725);(97.01041552,0.7707052564);(99.02606472,1.056008656);(115.0573631,1.577947847);(151.0389659,1.691229105);(155.0522772,0.7993999738);(165.0546151,2.514820885);(166.0624397,1.719344739);(167.0702643,1.211733912);(169.0679264,1.003515288);(179.0522772,1.006223509);(181.0679264,2.547526791);(193.0679264,1.058040632);(194.075751,1.368646108);(195.0835756,3.242779188);(196.0914002,0.9338998404);(207.0471913,1.008395939);(208.0914002,0.8545764511);(221.0992248,1.009347891);(222.0706651,1.891498546);(223.0784897,7.700671006);(224.0808051,1.364115461);(238.1019635,1.864009243)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.456442341);(43.01783932,1.056701119);(45.03348852,0.9661150609);(55.05422362,1.045455065);(57.06987282,2.188740925);(59.03115062,1.433952052);(73.01041552,0.891927966);(75.02606472,1.906323475);(81.03348852,1.725330414);(83.04913772,1.665084913);(97.01041552,1.076851324);(99.02606472,1.555680401);(101.0417139,1.501577345);(151.0389659,1.343785265);(165.036628,1.140519454);(165.0546151,1.532652677);(166.0624397,1.366992812);(167.0702643,1.168436246);(179.0522772,1.771877849);(181.0679264,2.612036268);(193.0679264,1.442721504);(207.0471913,2.489850258);(209.0628405,6.142762464);(210.0650785,1.017539102);(222.0706651,0.9592407743);(223.0784897,5.527709256);(224.0808051,0.9791917682);(224.0863143,2.222937555);(225.0941389,1.656141864);(265.1254373,4.463487469);(266.1279346,0.9445824121)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(125.05741,1.1);(149.05769,3.9);(167.06984,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(121.06739,7.8);(122.07148,1.2);(125.05812,2.4);(149.05841,8.1);(167.07106,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.04033,33.1);(78.05006,6.3);(91.05447,41.2);(92.05489,10.5);(105.03212,6.3);(106.03339,6.0);(119.03506,6.0);(121.06566,100.0);(122.06853,14.4);(149.06076,22.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.0554,14.9);(121.06529,55.4);(167.07167,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.05314,1.36);(121.06559,7.98);(125.06211,2.84);(149.05966,13.58);(167.07057,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(121.06664,3.3);(125.05896,3.1);(149.06027,12.3);(167.07066,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(125.06058,1.2);(149.05949,3.0);(167.07001,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(91.05314,1.4);(121.06559,8.0);(125.06211,2.8);(149.05966,13.6);(167.07057,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.04009,12.9);(91.0593,7.2);(93.03143,13.6);(111.03806,10.0);(121.06696,100.0);(125.05928,6.5);(149.06442,24.4);(167.06647,6.5)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(65.04184,11.1);(77.03724,10.6);(78.04974,13.7);(91.05652,10.6);(107.04432,10.6);(115.96268,12.4);(121.06378,100.0);(125.05581,11.1);(126.06318,8.0);(149.06522,9.3);(167.07452,32.3)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(51.02505,27.0);(79.01958,36.5);(81.07028,39.7);(121.06664,28.6);(167.0647,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.03355,23.2);(111.01827,36.6);(134.52507,32.9);(141.98181,25.6);(167.07031,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(125.05962,1.2);(149.0611,3.5);(167.07021,100.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(91.05314,0.01401401);(121.06559,0.08008008);(125.06211,0.02802803);(149.04413,0.00900901);(149.05966,0.13613614);(150.06023,0.00600601);(166.82237,0.00700701);(167.07057,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(91.0554,0.14914915);(121.06529,0.55355355);(167.07167,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(77.03681,0.004004);(91.05314,0.01401401);(91.15775,0.003003);(96.96192,0.003003);(121.06559,0.08008008);(121.13248,0.004004);(122.56524,0.00500501);(125.06211,0.02802803);(126.06104,0.003003);(135.03584,0.004004);(149.04413,0.00900901);(149.05966,0.13613614);(150.06023,0.00600601);(150.06757,0.003003);(166.82237,0.00700701);(167.04251,0.004004);(167.07057,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(77.04009,0.12912913);(91.0593,0.07207207);(93.03143,0.13613614);(111.03806,0.1001001);(121.05812,0.1001001);(121.06696,1.0);(125.05928,0.06506507);(149.06442,0.24424424);(167.06647,0.06506507)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(77.04033,0.33133133);(78.05006,0.06306306);(91.04356,0.05005005);(91.05447,0.41241241);(92.05489,0.10510511);(105.03212,0.06306306);(106.03339,0.06006006);(106.04426,0.06006006);(119.03506,0.06006006);(121.04263,0.04704705);(121.05567,0.06006006);(121.06566,1.0);(122.06853,0.14414414);(149.05119,0.13613614);(149.06076,0.22022022)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(65.04184,0.11111111);(77.03724,0.10610611);(78.04974,0.13713714);(91.05652,0.10610611);(107.04432,0.10610611);(115.96268,0.12412412);(121.06378,1.0);(125.05581,0.11111111);(126.06318,0.08008008);(149.06522,0.09309309);(167.07452,0.32332332)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(77.03355,0.23223223);(111.01827,0.36636637);(134.52507,0.32932933);(141.98181,0.25625626);(167.07031,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(51.02505,0.27027027);(79.01958,0.36536537);(81.07028,0.3973974);(121.06664,0.28628629);(167.0647,1.0);(167.0703,0.50750751)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(121.06664,0.03303303);(122.06985,0.00800801);(125.05433,0.01401401);(125.05896,0.03103103);(149.06027,0.12312312);(150.05524,0.00800801);(150.06607,0.00900901);(167.03214,0.00600601);(167.05295,0.00900901);(167.07066,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(106.04066,0.00500501);(121.06739,0.07807808);(122.07148,0.01201201);(125.05812,0.02402402);(125.07144,0.00700701);(149.04901,0.03003003);(149.05841,0.08108108);(167.07106,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(91.053,0.014);(121.066,0.08);(125.062,0.028);(149.06,0.136);(167.071,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(77.04,0.129);(91.059,0.072);(93.031,0.136);(111.038,0.1);(121.058,0.1);(121.067,1.0);(125.059,0.065);(149.064,0.244);(167.066,0.065)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(77.034,0.232);(111.018,0.366);(134.525,0.329);(141.982,0.256);(167.07,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(121.067,0.033);(125.054,0.014);(125.059,0.031);(149.06,0.123);(167.071,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(65.042,0.111);(77.037,0.106);(78.05,0.137);(91.057,0.106);(107.044,0.106);(115.963,0.124);(121.064,1.0);(125.056,0.111);(126.063,0.08);(149.065,0.093);(167.075,0.323)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(51.025,0.27);(79.02,0.365);(81.07,0.397);(121.067,0.286);(167.065,1.0);(167.07,0.508)
LC-MS/MS	LC-ESI-QTOF	Positive	low	View Spectrum	(121.067,0.078);(122.071,0.012);(125.058,0.024);(149.049,0.03);(149.058,0.081);(167.071,1.0)
LC-MS/MS	LC-ESI-QTOF	Positive	medium	View Spectrum	(77.04,0.331);(78.05,0.063);(91.044,0.05);(91.054,0.412);(92.055,0.105);(105.032,0.063);(106.033,0.06);(106.044,0.06);(119.035,0.06);(121.043,0.047);(121.056,0.06);(121.066,1.0);(122.069,0.144);(149.051,0.136);(149.061,0.22)
LC-MS/MS	LC-ESI-QTOF	Positive	high	View Spectrum	(91.055,0.149);(121.065,0.554);(167.072,1.0)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(17.03912516,0.0495725666);(41.03912516,0.0059538324);(43.01838972,0.3805649823);(51.0234751,0.016204708);(55.01838972,0.0137093456);(57.03403978,0.397067493);(59.04968984,0.0390348737);(67.01838972,0.0042551555);(69.03403978,0.0572545301);(83.04968984,0.0631343929);(85.0289544,0.2448767498);(91.01838972,0.0084019623);(93.03403978,0.1600720244);(95.04968984,0.0211980289);(99.04460446,0.0161674226);(105.0340398,0.0259933442);(107.0496898,0.0167050859);(109.0289544,0.0995923256);(111.0446045,0.0647362035);(117.0340398,0.2725430685);(119.0496898,0.2104066052);(121.0289544,0.0397585622);(123.0446045,0.1211589414);(125.023869,0.0114761428);(125.0602545,2.432720504);(135.0446045,3.894880443);(137.0602545,1.048570963);(141.0551691,0.2222411449);(149.0602545,11.52650271);(151.0395191,3.385915243);(167.0708192,75.14933064)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,0.129309663);(43.01838972,3.432571694);(51.0234751,0.2754331376);(55.01838972,0.0388644899);(57.03403978,0.1791644126);(59.04968984,0.6413674646);(65.03912516,0.0361436863);(67.01838972,0.110788314);(69.03403978,0.6355181557);(81.03403978,0.0665835376);(83.04968984,0.3043920252);(85.0289544,0.4959612355);(91.01838972,0.0932912562);(93.03403978,0.6901110214);(95.04968984,0.1448392211);(99.04460446,0.2495198564);(105.0340398,0.3558396406);(107.0496898,0.1962690678);(109.0289544,0.9529270127);(111.0446045,0.2184131775);(117.0340398,1.265736878);(119.0496898,0.5639144505);(121.0289544,0.117998811);(123.0446045,0.9080327856);(125.0602545,7.942978535);(135.0446045,6.714605945);(137.0602545,0.9233149377);(141.0551691,0.3524464097);(149.0602545,14.62248459);(151.0395191,2.749792375);(167.0708192,54.59138621)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,2.288382232);(43.01838972,8.51113159);(51.0234751,3.502777087);(55.01838972,1.476567056);(57.03403978,2.432559078);(65.03912516,1.741574517);(67.01838972,2.313723653);(69.03403978,0.7376020914);(79.01838972,0.9559579568);(83.04968984,2.387597706);(85.0289544,2.259723804);(91.01838972,1.606879156);(93.03403978,6.395735134);(95.01330434,1.016728064);(95.04968984,0.6114331974);(105.0340398,1.59730283);(107.0496898,1.576456838);(109.0289544,3.753676104);(111.0446045,1.18600858);(117.0340398,8.11869431);(119.0496898,10.42169479);(121.0289544,5.09309205);(123.0446045,2.279543268);(125.023869,1.791641607);(125.0602545,1.053402878);(135.0446045,6.83077095);(137.0602545,2.04384736);(141.0551691,0.6082974414);(149.0602545,8.029437427);(151.0395191,5.921216188);(167.0708192,1.456545055)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.1384515839);(25.00782503,0.0024444213);(31.01838972,0.1635343129);(39.0234751,0.0023700897);(41.00273965,0.5158846095);(43.01838972,0.0163262142);(55.01838972,0.8146763793);(57.03403978,0.5813987341);(65.00273965,0.0102099654);(67.01838972,0.088447048);(79.01838972,0.0097214974);(81.03403978,0.1562599155);(83.01330434,0.063390335);(91.01838972,0.1404915545);(93.03403978,0.1225947746);(97.0289544,0.0787642713);(103.0183897,0.0037941005);(105.0340398,0.0109112251);(107.0133043,0.0311817488);(109.0289544,0.0203407511);(117.0340398,0.0132675523);(119.0133043,0.152746965);(121.0289544,0.3688842708);(123.008219,0.0186229332);(123.0446045,5.567703469);(133.0289544,1.098589421);(135.0446045,0.8472227564);(139.0395191,0.53183898);(147.0446045,2.845784305);(149.023869,2.900690832);(165.0551691,82.68345498)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.374204983);(31.01838972,0.3463140522);(39.0234751,0.039980137);(41.00273965,1.563875697);(43.01838972,0.5253173936);(55.01838972,0.355680874);(57.03403978,0.1634448912);(63.0234751,0.0260312329);(65.00273965,0.1246535291);(67.01838972,0.9652436358);(79.01838972,0.0552446566);(81.03403978,0.9162157994);(83.01330434,0.3227173517);(91.01838972,1.272074214);(92.99765427,0.0285673654);(93.03403978,0.9163989216);(97.0289544,0.3283304255);(105.0340398,0.074685755);(107.0133043,2.19246576);(109.0289544,1.560718108);(117.0340398,0.0680245036);(119.0133043,0.3788779588);(121.0289544,2.061480526);(123.008219,0.0273892355);(123.0446045,11.30939865);(133.0289544,2.777551915);(135.0446045,2.905363444);(139.0395191,1.074628142);(147.0446045,2.540762505);(149.023869,1.980999315);(165.0551691,62.72335902)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(15.0234751,0.6173554286);(39.0234751,3.641056396);(41.00273965,4.811233802);(49.00782503,0.3364476258);(51.0234751,0.3961587144);(53.00273965,0.7302390716);(55.01838972,5.911572642);(57.03403978,0.6977536623);(63.0234751,3.894072545);(65.00273965,10.03930468);(67.01838972,3.570736302);(79.01838972,0.9598345301);(81.03403978,13.52966262);(83.01330434,1.746067096);(91.01838972,8.798412711);(92.99765427,0.6749319843);(93.03403978,6.56982407);(97.0289544,1.732994414);(103.0183897,0.4901995225);(105.0340398,1.414067496);(107.0133043,3.811912938);(109.0289544,1.695600965);(119.0133043,2.710117829);(121.0289544,2.847521313);(123.0446045,8.612421177);(133.0289544,1.783381287);(135.0446045,2.313808722);(139.0395191,0.3773819714);(147.0446045,1.213010556);(149.023869,2.388253126);(165.0551691,1.684664803)

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 Paeonol