PhytoHub: Showing entry for Homovanillyl alcohol

Homovanillyl alcohol

Identification

PhytoHub ID

PHUB001440

Name

Homovanillyl alcohol

Systematic Name

Not Available

Synonyms

(4-Hydroxy-3-methoxyphenyl)ethanol

CAS Number

2380-78-1

Average Mass

168.192

Monoisotopic Mass

168.078644246

Chemical Formula

C₉H₁₂O₃

IUPAC Name

4-(2-hydroxyethyl)-2-methoxyphenol

InChI Key

XHUBSJRBOQIZNI-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3

SMILES

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

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.16e+01 g/l
LogS (ALOGPS): -1.16
LogP (ALOGPS): 0.95
Hydrogen Acceptors: 3
Hydrogen Donors: 2
Rotatable Bond Count: 3
Polar Surface Area: 49.69
Refractivity: 46.073
Polarizability: 17.670892239073048
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -2.410389186578838
pKa (strongest acidic): 10.185383789635116
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 16928
Chemistry Dashboard: DTXSID40178494
Phenol-Explorer: 643
FooDB (Compounds): FDB018391
PeakForestCompound: 000883

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Miscellaneous polyphenols
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenols
Super-class: Benzenoids
Sub-class: Methoxyphenols
Direct Parent Name: Methoxyphenols
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Hydrocarbon derivatives", "Methoxybenzenes", "Phenoxy compounds", "Primary alcohols", "Tyrosols"]
External Descriptor Annotations: Not Available
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "Alcohol", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Primary alcohol", "Tyrosol", "Tyrosol derivative"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(31.01783932,3.244769067);(43.01783932,1.088732689);(55.01783932,1.333810782);(79.01783932,1.595419211);(81.03348852,2.197631396);(83.04913772,2.741498855);(93.03348852,1.183985468);(95.04913772,1.137994199);(105.0334885,1.09857486);(107.0491377,2.333023018);(109.0284026,1.99389225);(109.0647869,1.725035289);(121.0284026,1.853464146);(122.0362272,1.941190118);(123.0440518,5.772329828);(124.0518764,3.416953472);(125.059701,2.306509395);(126.0675256,1.204907252);(135.0440518,1.786593007);(136.0518764,4.654661818);(137.059701,13.28105538);(138.0631065,1.21722656);(138.0675256,7.409221485);(139.0753502,5.713882921);(140.0831748,2.803410811);(150.0675256,6.057072817);(151.0753502,4.681042789);(152.0467905,1.38883023);(153.0546151,3.985836275);(167.0702643,1.764584289);(168.0780889,7.086860323)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(59.03115062,1.23459123);(71.03115062,1.519795914);(73.04679982,10.89820635);(74.04796012,0.9325185005);(74.05462442,0.8296121684);(75.02606472,3.181267604);(75.06244902,1.698453567);(89.04171392,3.571730571);(91.05736312,1.30575889);(103.0573631,2.317433372);(151.0573631,1.033475457);(153.0730123,1.405586225);(155.0886615,1.53399457);(169.1043107,1.013477953);(195.0835756,1.204358592);(209.0992248,2.725978475);(210.1070494,1.178510934);(211.114874,1.921508139);(222.1070494,1.001848752);(223.114874,1.805222642);(225.0941389,1.553946736);(239.1097881,2.736523432);(240.1176127,1.781514873);(241.1254373,1.333934651);(253.1074502,1.488636846);(267.1230994,1.906271044);(296.1258381,1.295731259);(297.1336627,8.367678011);(298.1356044,2.199516747);(299.1331291,0.8740198174);(312.1571365,0.8330987115)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(31.01783932,2.369186984);(55.01783932,0.9925562891);(65.03857442,0.7570164126);(79.01783932,1.188531824);(81.03348852,1.627376976);(83.04913772,2.026562178);(93.03348852,0.8895906094);(95.04913772,0.9457640511);(105.0334885,0.823850618);(107.0491377,1.753854452);(109.0284026,1.817749538);(109.0647869,1.308937281);(121.0284026,1.373163774);(122.0362272,1.477715855);(123.0440518,4.211397831);(124.0518764,2.587910596);(125.059701,1.774796527);(126.0675256,0.9222962728);(135.0440518,1.246006679);(136.0518764,3.399346974);(137.059701,9.894207422);(138.0631065,0.9068173964);(138.0675256,5.41104269);(139.0753502,4.172024808);(140.0831748,2.046926689);(150.0675256,4.003834316);(151.0753502,3.091725235);(152.0467905,1.014715146);(153.0546151,2.765309274);(167.0702643,1.288421469);(168.0780889,5.202803892)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(31.01838972,0.0602726254);(41.03912516,0.0679948185);(43.01838972,0.1045475526);(45.03403978,0.3890156686);(53.03912516,0.0501192324);(55.01838972,0.0925444149);(57.03403978,0.2172530774);(59.04968984,0.1424626823);(67.01838972,0.0953330562);(69.03403978,0.0876491169);(71.04968984,0.0809525849);(95.04968984,0.0841691896);(97.06533991,0.055615841);(107.0496898,0.0827534922);(109.0289544,0.1085938683);(109.0653399,0.0931944453);(111.0446045,0.1027567837);(113.0602545,0.1480322471);(115.0759046,0.1223108564);(119.0496898,0.5601805593);(121.0653399,0.5582335587);(123.0446045,0.1406718479);(125.0602545,1.87404836);(127.0759046,0.2016651101);(133.0653399,0.3520722667);(135.0446045,0.3174286883);(137.0602545,3.535155179);(139.0759046,1.510757103);(151.0759046,45.16897673);(153.0551691,0.3895454468);(169.0864693,43.2056936)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,0.3067641456);(43.01838972,0.7193493473);(45.03403978,3.110924946);(47.04968984,0.3813489999);(51.0234751,0.4616209548);(53.03912516,0.3650177139);(57.03403978,0.490544579);(59.04968984,0.4936064832);(65.03912516,0.3760475195);(69.03403978,0.3865013242);(79.01838972,0.3540037355);(81.03403978,0.4133011964);(83.04968984,0.2955640124);(95.04968984,0.7587145232);(107.0496898,1.109892155);(109.0289544,0.715186601);(109.0653399,0.893137137);(111.0446045,0.4851882335);(113.0602545,0.458437084);(119.0496898,4.407746426);(121.0653399,6.00221119);(123.0446045,0.5119509053);(125.0602545,1.683949952);(127.0759046,0.4146378435);(133.0653399,0.8893814996);(135.0446045,0.7988336784);(137.0602545,4.723670421);(139.0759046,3.667526177);(151.0759046,44.68449457);(153.0551691,0.7148149937);(169.0864693,18.92563166)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,2.321881328);(45.03403978,0.8688905937);(51.0234751,8.360468541);(53.03912516,4.452467864);(55.01838972,2.021572809);(57.03403978,1.119185374);(65.03912516,1.730836842);(67.01838972,5.267004676);(69.03403978,1.145890724);(77.03912516,3.42029332);(79.01838972,1.548949523);(79.05477522,4.910598887);(81.03403978,0.9257867955);(93.03403978,2.164804621);(95.04968984,2.499349372);(97.06533991,0.8301034043);(105.0340398,2.000246399);(107.0496898,4.299195607);(109.0289544,3.267109447);(109.0653399,2.302962127);(111.0446045,0.9790694371);(119.0496898,6.278656989);(121.0653399,7.484125086);(123.0446045,2.15799478);(125.0602545,1.731631781);(133.0653399,4.141189114);(135.0446045,5.879706156);(137.0602545,3.73186817);(139.0759046,0.930972318);(151.0759046,10.00174346);(153.0551691,1.225444454)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.0486427456);(17.00273965,1.018117529);(29.00273965,0.1376234914);(31.01838972,0.139052335);(43.01838972,0.0447454642);(55.01838972,0.2311212667);(57.03403978,0.1116353353);(59.04968984,0.0290765048);(71.01330434,0.0319041687);(81.03403978,0.0331551688);(93.03403978,0.0194217246);(95.04968984,0.075673469);(97.0289544,0.1642850205);(99.04460446,0.0480205817);(105.0340398,0.1739024077);(107.0496898,0.2009582334);(111.0446045,0.1336098647);(113.0602545,0.0308024471);(117.0340398,0.0256150965);(119.0496898,0.1176232917);(121.0289544,2.13711905);(123.0446045,0.1411265813);(125.0602545,0.1052602891);(131.0496898,0.0292121415);(133.0289544,0.122517521);(135.0446045,1.299762009);(137.0602545,21.00416233);(141.0551691,0.1244763283);(149.0602545,9.156667906);(151.0395191,0.7783192591);(167.0708192,62.28639044)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,1.942912784);(29.00273965,0.27596132);(31.01838972,0.1733414527);(41.00273965,0.1198989542);(43.01838972,0.5216693119);(55.01838972,0.1866649958);(57.03403978,0.1601477829);(65.03912516,0.2671687804);(79.01838972,0.2632912506);(81.03403978,0.5705985005);(91.01838972,0.2350883863);(93.03403978,0.879663697);(95.04968984,0.9614341235);(105.0340398,1.721795724);(107.0133043,0.3351732043);(107.0496898,1.714126519);(109.0289544,0.555865577);(111.0446045,0.5604971568);(117.0340398,0.1488994303);(119.0496898,1.238973897);(121.0289544,11.90629144);(123.0446045,0.9162529777);(125.0602545,0.7918628438);(133.0289544,0.8245459583);(135.0446045,3.471552011);(137.0602545,22.49729195);(139.0395191,0.1752747082);(141.0551691,0.2445587674);(149.0602545,12.5059671);(151.0395191,6.023988677);(167.0708192,27.80924072)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(17.00273965,0.9059642165);(29.00273965,1.452388837);(41.00273965,5.788041676);(43.01838972,5.685638374);(51.0234751,0.8417891462);(55.01838972,2.89936022);(65.03912516,0.9572238359);(69.03403978,0.8346504664);(77.03912516,1.274044411);(79.01838972,2.017781749);(81.03403978,1.662922701);(91.01838972,1.809975982);(93.03403978,4.213191111);(95.04968984,3.57205103);(103.0183897,0.8003890128);(105.0340398,3.627441734);(107.0133043,7.041641028);(107.0496898,3.694612616);(109.0289544,4.495085451);(111.0446045,1.371347889);(117.0340398,1.17803987);(119.0496898,4.844463696);(121.0289544,12.06999828);(123.0446045,2.290385442);(125.0602545,1.067403173);(133.0289544,5.686294136);(135.0446045,2.902960845);(137.0602545,3.961164243);(149.0602545,3.050767411);(151.0395191,6.745797075);(167.0708192,1.257184349)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(107.04914,43.84);(107.04914,43.84);(107.04914,43.84);(107.04914,43.84);(107.04914,43.84);(107.04914,43.84);(119.04914,100.0);(119.04914,100.0);(119.04914,100.0);(121.06479,36.57);(121.06479,36.57);(121.06479,36.57);(123.08044,31.37);(123.08044,31.37);(125.05971,96.65);(125.05971,96.65);(125.05971,96.65);(125.05971,96.65);(125.05971,96.65);(125.05971,96.65);(125.05971,96.65);(125.05971,96.65);(125.05971,96.65);(125.05971,96.65);(137.05971,51.46);(137.05971,51.46);(137.05971,51.46);(137.05971,51.46);(137.05971,51.46);(137.05971,51.46);(137.05971,51.46);(137.05971,51.46);(137.05971,51.46);(137.05971,51.46);(137.05971,51.46);(151.07536,85.54);(151.07536,85.54);(151.07536,85.54);(151.07536,85.54);(151.07536,85.54);(151.07536,85.54);(151.07536,85.54);(151.07536,85.54);(169.08592,64.64);(169.08592,64.64);(169.08592,64.64);(169.08592,64.64);(169.08592,64.64);(169.08592,64.64);(169.08592,64.64)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(45.03349,17.46);(45.03349,17.46);(95.04914,36.47);(95.04914,36.47);(95.04914,36.47);(95.04914,36.47);(95.04914,36.47);(95.04914,36.47);(107.04914,40.21);(107.04914,40.21);(107.04914,40.21);(107.04914,40.21);(107.04914,40.21);(107.04914,40.21);(109.02841,11.96);(109.02841,11.96);(109.02841,11.96);(109.02841,11.96);(109.06479,27.36);(109.06479,27.36);(109.06479,27.36);(109.06479,27.36);(111.04406,22.61);(111.04406,22.61);(111.04406,22.61);(111.04406,22.61);(111.04406,22.61);(119.04914,100.0);(119.04914,100.0);(119.04914,100.0);(123.04406,31.13);(123.04406,31.13);(123.04406,31.13);(123.04406,31.13);(123.04406,31.13);(123.04406,31.13);(123.04406,31.13);(123.04406,31.13);(123.04406,31.13);(125.05971,23.06);(125.05971,23.06);(125.05971,23.06);(125.05971,23.06);(125.05971,23.06);(125.05971,23.06);(125.05971,23.06);(125.05971,23.06);(125.05971,23.06);(125.05971,23.06);(127.07536,17.79);(127.07536,17.79);(127.07536,17.79);(127.07536,17.79);(127.07536,17.79);(127.07536,17.79);(127.07536,17.79);(127.07536,17.79);(137.05971,38.62);(137.05971,38.62);(137.05971,38.62);(137.05971,38.62);(137.05971,38.62);(137.05971,38.62);(137.05971,38.62);(137.05971,38.62);(137.05971,38.62);(137.05971,38.62);(137.05971,38.62);(139.07536,16.49);(139.07536,16.49);(139.07536,16.49);(139.07536,16.49);(139.07536,16.49);(139.07536,16.49);(139.07536,16.49);(139.07536,16.49);(139.07536,16.49);(141.09101,23.37);(141.09101,23.37);(141.09101,23.37);(141.09101,23.37);(151.07536,29.56);(151.07536,29.56);(151.07536,29.56);(151.07536,29.56);(151.07536,29.56);(151.07536,29.56);(151.07536,29.56);(151.07536,29.56);(169.08592,24.7);(169.08592,24.7);(169.08592,24.7);(169.08592,24.7);(169.08592,24.7);(169.08592,24.7);(169.08592,24.7)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,23.62);(41.03858,17.34);(45.03349,22.34);(45.03349,22.34);(51.02293,26.34);(53.03858,42.19);(57.03349,25.83);(57.03349,25.83);(65.03858,50.38);(65.03858,50.38);(67.05423,19.58);(67.05423,19.58);(77.03858,83.95);(79.01784,19.57);(79.01784,19.57);(79.01784,19.57);(79.05423,33.31);(81.03349,34.71);(81.03349,34.71);(81.03349,34.71);(81.03349,34.71);(83.04914,25.2);(83.04914,25.2);(83.04914,25.2);(83.04914,25.2);(93.03349,19.28);(93.03349,19.28);(93.03349,19.28);(93.03349,19.28);(95.04914,55.49);(95.04914,55.49);(95.04914,55.49);(95.04914,55.49);(95.04914,55.49);(95.04914,55.49);(97.06479,22.23);(97.06479,22.23);(97.06479,22.23);(97.06479,22.23);(97.06479,22.23);(105.03349,26.92);(105.03349,26.92);(105.03349,26.92);(105.03349,26.92);(107.04914,52.06);(107.04914,52.06);(107.04914,52.06);(107.04914,52.06);(107.04914,52.06);(107.04914,52.06);(109.06479,53.18);(109.06479,53.18);(109.06479,53.18);(109.06479,53.18);(121.06479,30.56);(121.06479,30.56);(121.06479,30.56);(123.04406,33.05);(123.04406,33.05);(123.04406,33.05);(123.04406,33.05);(123.04406,33.05);(123.04406,33.05);(123.04406,33.05);(123.04406,33.05);(123.04406,33.05);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(137.05971,100.0);(167.07027,16.94);(167.07027,16.94)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(121.0295,69.79);(121.0295,69.79);(121.0295,69.79);(121.0295,69.79);(121.0295,69.79);(137.0608,59.6);(137.0608,59.6);(137.0608,59.6);(137.0608,59.6);(137.0608,59.6);(137.0608,59.6);(137.0608,59.6);(167.07137,100.0);(167.07137,100.0);(167.07137,100.0);(167.07137,100.0);(167.07137,100.0);(167.07137,100.0);(167.07137,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(107.05024,9.12);(107.05024,9.12);(107.05024,9.12);(119.05024,8.09);(119.05024,8.09);(119.05024,8.09);(121.0295,100.0);(121.0295,100.0);(121.0295,100.0);(121.0295,100.0);(121.0295,100.0);(121.06589,9.26);(121.06589,9.26);(121.06589,9.26);(121.06589,9.26);(123.04515,7.74);(123.04515,7.74);(123.04515,7.74);(123.04515,7.74);(123.04515,7.74);(123.04515,7.74);(123.04515,7.74);(123.04515,7.74);(133.0295,8.35);(133.0295,8.35);(133.0295,8.35);(137.0608,19.92);(137.0608,19.92);(137.0608,19.92);(137.0608,19.92);(137.0608,19.92);(137.0608,19.92);(137.0608,19.92);(149.0608,19.21);(149.0608,19.21);(149.0608,19.21);(149.0608,19.21);(149.0608,19.21);(149.0608,19.21);(165.05572,18.5);(165.05572,18.5)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(39.02402,6.36);(41.00329,35.02);(43.01894,7.34);(55.01894,31.04);(55.01894,31.04);(65.00329,9.53);(65.03967,8.58);(65.03967,8.58);(67.01894,35.68);(67.01894,35.68);(69.03459,10.44);(69.03459,10.44);(93.03459,20.15);(93.03459,20.15);(93.03459,20.15);(93.03459,20.15);(93.03459,20.15);(95.05024,6.7);(95.05024,6.7);(95.05024,6.7);(95.05024,6.7);(121.0295,78.44);(121.0295,78.44);(121.0295,78.44);(121.0295,78.44);(121.0295,78.44);(121.06589,8.65);(121.06589,8.65);(121.06589,8.65);(121.06589,8.65);(123.04515,15.45);(123.04515,15.45);(123.04515,15.45);(123.04515,15.45);(123.04515,15.45);(123.04515,15.45);(123.04515,15.45);(123.04515,15.45);(133.0295,10.07);(133.0295,10.07);(133.0295,10.07);(165.05572,100.0);(165.05572,100.0)

Food Sources

	Name	Group
	Olive oil	Fats and oils	Publications	Show
	Olive, green	Fruit, Drupes	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Homovanillyl alcohol		Homovanillyl alcohol-4′-O-β-glucuronide	human	urine	host metabolism	Not Available	Not Available	10-30%	C₁₅H₂₀O₉	344.110732224	Detailed Intervention Studies	Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for Homovanillyl alcohol