PhytoHub: Showing entry for 5-Nonadecylresorcinol

5-Nonadecylresorcinol

Identification

PhytoHub ID

PHUB000556

Name

5-Nonadecylresorcinol

Systematic Name

5-Nonadecylbenzene-1,3-diol

Synonyms

1,3-dihydroxy-5-nonadecylbenzene
5-N-nonadecylresrocinol
5-nonadecyl-1,3-benzenediol
5-nonadecylbenzene-1,3-diol

CAS Number

35176-46-6

Average Mass

376.625

Monoisotopic Mass

376.334130657

Chemical Formula

C₂₅H₄₄O₂

IUPAC Name

5-nonadecylbenzene-1,3-diol

InChI Key

PUNOCEUUYUXUGR-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C25H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(26)22-25(27)21-23/h20-22,26-27H,2-19H2,1H3

SMILES

CCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 8.49e-05 g/l
LogS (ALOGPS): -6.65
LogP (ALOGPS): 9.33
Hydrogen Acceptors: 2
Hydrogen Donors: 2
Rotatable Bond Count: 18
Polar Surface Area: 40.46
Refractivity: 117.87899999999999
Polarizability: 50.86717031078419
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): -5.6650579160485925
pKa (strongest acidic): 9.359032641624808
Number of Rings: 1
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 161858
HMDB: HMDB0030956

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Alkylresorcinols
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Phenols
Super-class: Benzenoids
Sub-class: Benzenediols
Direct Parent Name: Resorcinols
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Organooxygen compounds"]
External Descriptor Annotations: Not Available
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Resorcinol"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.03857442,2.845931182);(43.05422362,3.418248831);(55.05422362,2.989814695);(57.06987282,3.380691954);(71.08552202,3.343951395);(85.10117122,3.308000826);(99.11682042,3.272815038);(113.1324696,3.238369885);(123.0440518,7.514603607);(127.1481188,3.204642226);(137.059701,3.239705911);(141.163768,3.171609873);(151.0753502,3.205950561);(155.1794172,3.139251544);(165.0909994,3.144605832);(169.1950664,3.107546818);(179.1066486,3.109178293);(183.2107156,3.048969329);(193.1222978,3.074187054);(197.2263648,3.014620415);(207.137947,3.039629469);(211.242014,2.98070489);(221.1535962,3.005502717);(225.2576632,2.947219491);(235.1692454,2.971803815);(239.2733124,2.914160821);(249.1848946,2.93852963);(263.2005438,2.905676891);(277.216193,2.873242197);(291.2318422,2.841222033);(305.2474914,2.809612776)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.868360223);(29.03857442,1.010803877);(41.03857442,0.9119007745);(43.05422362,1.214076852);(55.05422362,0.9018786922);(57.06987282,1.200737585);(69.06987282,0.8920745069);(71.08552202,1.187688253);(73.04679982,1.962163439);(83.08552202,0.8824811888);(85.10117122,1.174919506);(97.10117122,0.8730920075);(99.11682042,1.162422391);(113.1324696,1.150188331);(127.1481188,1.138209106);(141.163768,1.126476837);(155.1794172,1.114983964);(169.1950664,1.103723235);(183.2107156,1.08291797);(197.2263648,1.070718091);(211.242014,1.058672141);(225.2576632,1.046778962);(239.2733124,1.035037345);(267.1230994,2.208546539);(281.1387486,0.9087118367);(295.1543978,0.8985124513);(309.170047,0.8884346138);(323.1856962,0.8784768754);(337.2013454,0.8686378094);(505.3891358,3.61550177);(506.3916894,1.613913557)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(29.03857442,1.084922694);(43.05422362,1.303100986);(55.05422362,1.139773805);(57.06987282,1.288783596);(71.08552202,1.274777401);(85.10117122,1.261072365);(99.11682042,1.247658879);(113.1324696,1.234527736);(123.0440518,2.86470876);(127.1481188,1.221670116);(137.059701,1.235037055);(141.163768,1.209077559);(151.0753502,1.222168878);(155.1794172,1.196741953);(165.0909994,1.198783109);(169.1950664,1.184655513);(179.1066486,1.185277463);(183.2107156,1.162324669);(193.1222978,1.171938141);(197.2263648,1.149230214);(207.137947,1.158764138);(211.242014,1.136300976);(221.1535962,1.145754375);(225.2576632,1.123535709);(235.1692454,1.132907718);(239.2733124,1.11093312);(249.1848946,1.120222971);(263.2005438,1.107698886);(277.216193,1.095334168);(291.2318422,1.083127477);(305.2474914,1.071077432)
LC-MS/MS	Not Available	positive	Not Available	View Spectrum	(87.791504,2.018916);(123.050644,1.573299);(125.098534,1.91888);(128.106552,1.409603);(139.040939,1.382321);(141.824509,0.92761);(151.033096,1.491451);(152.993134,2.064387);(153.018814,20.325573);(154.017227,1.464169);(156.140366,1.455075);(170.189301,1.546017);(177.088531,1.61877);(179.031067,1.227719);(180.02504,1.500546);(183.29425,1.627865);(190.055649,1.473263);(191.037399,5.45653);(192.042252,12.622772);(193.044922,8.012004);(204.986496,2.801019);(205.049316,29.192434);(205.124252,1.455075);(205.200546,2.628228);(206.057587,4.492543);(209.223465,1.482357);(214.06488,1.464169);(219.063095,2.700982);(234.088287,1.491451);(247.097015,0.773008);(248.103836,1.44598);(259.097687,1.109494);(262.114624,1.400509);(275.132172,1.318661);(276.12793,1.282284);(289.145081,2.573663);(291.195099,1.027646);(303.163422,4.210622);(303.197754,2.173518);(303.309113,1.700618);(317.176208,4.319753);(321.313568,0.854856);(331.182983,1.518734);(332.191376,1.255002);(338.340454,1.191342);(339.242157,1.245908);(345.209686,2.155329);(347.280365,1.073117);(360.2229,1.582394);(373.215149,2.182612);(379.370911,1.400509);(395.548615,1.964351);(413.986969,1.691524);(415.125458,1.182248);(415.286285,100.0);(416.232971,0.92761);(416.286926,16.551473);(748.215149,5.756639)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.05477522,0.8966168369);(57.07042529,0.8845658008);(85.10172542,0.8766659554);(113.1330255,0.8732722185);(127.1486756,0.8812752308);(137.0602545,0.873809567);(141.1643257,0.8812752308);(155.1799757,0.8812752308);(165.0915547,0.8709766758);(169.1956258,0.8812752308);(183.2112759,0.8812752308);(193.1228548,0.8709766758);(197.2269259,0.8812752308);(207.1385048,0.8812752308);(211.242576,0.8812752308);(221.1541549,0.8812752308);(225.2582261,0.8812752308);(235.169805,0.8812752308);(239.2738761,0.8812752308);(249.185455,0.8812752308);(253.2895262,2.27873327);(263.2011051,0.8812752308);(267.3051762,2.171586932);(277.2167552,0.8812752308);(291.2324052,0.8812752308);(305.2480553,0.8812752308);(319.2637054,0.8812752308);(333.2793554,0.8812752308);(349.3106556,0.9142965615);(359.331391,1.865493455);(377.3419557,69.87877667)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(43.05477522,3.010883831);(57.07042529,2.814015877);(71.08607535,2.685443542);(85.10172542,2.589498386);(113.1330255,2.468323378);(127.1486756,2.711264159);(137.0602545,2.602089132);(141.1643257,2.711264159);(151.0759046,2.44316864);(155.1799757,2.711264159);(165.0915547,2.4847131);(169.1956258,2.711264159);(183.2112759,2.711264159);(193.1228548,2.4847131);(197.2269259,2.711264159);(207.1385048,2.711264159);(211.242576,2.711264159);(221.1541549,2.711264159);(225.2582261,2.711264159);(235.169805,2.711264159);(239.2738761,2.711264159);(249.185455,2.711264159);(253.2895262,6.920696573);(263.2011051,2.711264159);(267.3051762,4.909693054);(277.2167552,2.711264159);(291.2324052,2.711264159);(305.2480553,2.711264159);(319.2637054,2.711264159);(333.2793554,2.711264159);(377.3419557,13.07274237)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,9.632612514);(43.05477522,6.127135006);(53.03912516,2.423260513);(55.05477522,4.081792738);(57.07042529,3.428973306);(69.07042529,3.153362885);(71.08607535,2.135068342);(127.1486756,2.843353592);(141.1643257,2.843353592);(155.1799757,2.843353592);(169.1956258,2.843353592);(183.2112759,2.843353592);(197.2269259,2.843353592);(207.1385048,2.843353592);(211.242576,2.843353592);(221.1541549,2.843353592);(225.2582261,2.843353592);(235.169805,2.843353592);(239.2738761,2.843353592);(249.185455,2.843353592);(249.2582261,2.345069685);(251.2738761,3.07771195);(253.2895262,5.562814569);(263.2011051,2.843353592);(267.3051762,2.255074923);(277.2167552,2.843353592);(291.2324052,2.843353592);(305.2480553,2.843353592);(319.2637054,2.843353592);(333.2793554,2.843353592);(359.331391,1.753405326)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(41.00273965,0.3380547635);(109.0289544,0.1664486659);(123.0446045,0.1118843836);(137.0602545,0.0864568747);(141.1643257,0.0864568747);(151.0759046,0.0864568747);(155.1799757,0.0864568747);(165.0915547,0.0864568747);(169.1956258,0.0864568747);(179.1072047,0.0864568747);(197.2269259,0.0864568747);(207.1385048,0.0864568747);(211.242576,0.0864568747);(221.1541549,0.0864568747);(225.2582261,0.0864568747);(235.169805,0.0864568747);(249.185455,0.0864568747);(263.2011051,0.0864568747);(277.2167552,0.0864568747);(291.2324052,0.0864568747);(301.2895262,0.0928810369);(303.3051762,0.1802340025);(305.3208263,0.4576491061);(331.3000909,0.1209814256);(333.3157409,0.2881486667);(343.3000909,0.1050720527);(345.3157409,0.1465045259);(347.2950055,0.3066216358);(357.3157409,0.7748857822);(359.2950055,0.2046697574);(375.3263056,95.23619733)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(109.0289544,0.4997811662);(123.0446045,0.5881260731);(141.1643257,0.4154064117);(151.0759046,0.4154064117);(155.1799757,0.4154064117);(165.0915547,0.4154064117);(169.1956258,0.4154064117);(179.1072047,0.4154064117);(183.2112759,0.4154064117);(193.1228548,0.4154064117);(211.242576,0.4154064117);(221.1541549,0.4154064117);(225.2582261,0.4154064117);(235.169805,0.4154064117);(249.185455,0.4154064117);(263.2011051,0.4154064117);(277.2167552,0.4154064117);(291.2324052,0.4154064117);(301.2895262,0.7602228214);(303.3051762,0.4817514255);(305.3208263,0.9604203176);(329.2844408,0.6096583557);(331.3000909,1.457167377);(333.3157409,2.880482986);(343.3000909,1.060652142);(345.2793554,0.6149728659);(345.3157409,0.6312208921);(347.2950055,1.148001802);(357.3157409,1.773707799);(359.2950055,0.5919637124);(375.3263056,79.29536768)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,4.439364628);(41.03912516,2.556164824);(69.07042529,2.556164824);(109.0289544,3.943009379);(123.0446045,3.708194994);(137.0602545,2.437006385);(141.1643257,2.437006385);(151.0759046,2.437006385);(155.1799757,2.437006385);(165.0915547,2.437006385);(169.1956258,2.437006385);(179.1072047,2.437006385);(183.2112759,2.437006385);(193.1228548,2.437006385);(221.1541549,2.437006385);(225.2582261,2.437006385);(235.169805,2.437006385);(239.2738761,2.437006385);(249.185455,2.437006385);(251.2738761,2.644013613);(263.2011051,2.437006385);(301.2895262,5.72679842);(305.3208263,3.71452267);(329.2844408,2.468691988);(331.3000909,3.488355266);(333.3157409,6.6961656);(343.3000909,4.356213622);(345.3157409,2.575858047);(357.3157409,3.367178491);(359.2950055,6.915534381);(375.3263056,4.288673478)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.05423,1.3);(55.05423,2.48);(55.05423,2.48);(57.06988,1.23);(67.05423,1.34);(69.06988,1.08);(79.05423,2.11);(79.05423,2.11);(81.06988,3.23);(81.06988,3.23);(93.06988,1.61);(95.08553,1.67);(123.04406,1.94);(123.04406,1.94);(123.04406,1.94);(123.04406,1.94);(123.11683,1.67);(125.05971,1.26);(125.05971,1.26);(125.05971,1.26);(125.05971,1.26);(207.13796,1.05);(235.16926,1.43);(249.18491,1.55);(253.28898,1.17);(261.25768,1.24);(263.20056,2.12);(263.27333,1.25);(265.21621,1.07);(265.28898,2.73);(267.30463,4.84);(277.21621,1.54);(279.23186,1.43);(291.23186,1.96);(293.24751,1.44);(305.24751,1.27);(319.26316,1.18);(359.33084,4.02);(377.34141,100.0);(377.34141,100.0);(377.34141,100.0);(377.34141,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.03858,10.63);(43.05423,13.69);(55.05423,19.93);(55.05423,19.93);(57.06988,17.1);(67.05423,14.3);(69.06988,11.84);(79.05423,12.24);(79.05423,12.24);(81.06988,19.46);(81.06988,19.46);(93.06988,19.61);(95.08553,20.97);(107.04914,12.64);(109.10118,10.71);(111.04406,11.96);(111.04406,11.96);(111.04406,11.96);(121.06479,9.06);(123.04406,9.28);(123.04406,9.28);(123.04406,9.28);(123.04406,9.28);(123.11683,15.13);(137.05971,19.86);(137.05971,19.86);(137.05971,19.86);(235.24203,18.83);(237.25768,8.25);(253.28898,20.22);(263.27333,11.72);(267.30463,8.34);(277.21621,8.55);(291.23186,15.26);(305.24751,9.29);(305.32028,8.11);(319.26316,12.85);(333.27881,8.24);(359.33084,43.96);(377.34141,100.0);(377.34141,100.0);(377.34141,100.0);(377.34141,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03858,35.37);(43.05423,100.0);(55.01784,10.37);(55.05423,92.18);(55.05423,92.18);(57.06988,40.95);(67.05423,34.14);(69.06988,21.16);(79.05423,55.58);(79.05423,55.58);(81.03349,9.51);(81.06988,41.2);(81.06988,41.2);(83.08553,13.3);(83.08553,13.3);(93.06988,45.38);(95.08553,32.7);(107.04914,18.38);(107.08553,8.65);(123.04406,15.35);(123.04406,15.35);(123.04406,15.35);(123.04406,15.35);(123.08044,23.11);(135.08044,30.94);(137.05971,10.78);(137.05971,10.78);(137.05971,10.78);(139.07536,8.63);(139.07536,8.63);(139.07536,8.63);(149.09609,7.7);(151.07536,15.68);(151.07536,15.68);(151.07536,15.68);(151.07536,15.68);(153.09101,8.52);(153.09101,8.52);(153.09101,8.52);(153.09101,8.52);(235.24203,12.0);(237.25768,7.99);(275.23694,8.61);(291.23186,8.25);(301.28898,8.03);(331.29954,13.9);(331.29954,13.9);(377.34141,9.39);(377.34141,9.39);(377.34141,9.39);(377.34141,9.39)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(375.32685,100.0);(375.32685,100.0);(375.32685,100.0);(375.32685,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(109.0295,1.38);(109.0295,1.38);(109.0295,1.38);(123.04515,6.93);(123.04515,6.93);(123.04515,6.93);(123.04515,6.93);(235.17035,1.27);(249.186,1.19);(277.2173,1.11);(333.31629,1.87);(333.31629,1.87);(347.29555,1.17);(347.33194,2.01);(357.31629,1.29);(373.3112,1.77);(375.32685,100.0);(375.32685,100.0);(375.32685,100.0);(375.32685,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,45.85);(57.03459,9.36);(65.00329,9.48);(67.05532,13.02);(67.05532,13.02);(68.9982,12.22);(81.03459,11.28);(81.03459,11.28);(93.03459,9.94);(93.03459,9.94);(109.0295,17.41);(109.0295,17.41);(109.0295,17.41);(109.06589,11.01);(119.08662,8.25);(121.10227,8.42);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(135.04515,27.47);(135.04515,27.47);(135.04515,27.47);(135.11792,8.49);(137.0608,31.02);(137.0608,31.02);(137.0608,31.02);(143.10775,9.65);(151.07645,11.12);(151.07645,11.12);(177.0921,9.89);(191.10775,8.82);(251.27442,15.38);(289.2173,9.31);(291.23295,10.67);(303.23295,10.41);(317.2486,15.45);(319.26425,14.23);(331.26425,10.12);(333.31629,17.17);(333.31629,17.17);(357.31629,26.61);(359.29555,9.18);(359.29555,9.18);(375.32685,22.19);(375.32685,22.19);(375.32685,22.19);(375.32685,22.19)

Food Sources

Name	Group
Common wheat	Cereals and cereal products	Publications	Show
Quinoa	Pulses and beans	Publications	Show
Rye	Cereals and cereal products	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
5-Nonadecylresorcinol	α-resorcylic acid	human	urine	host metabolism	Not Available	Not Available	Not Available	C₇H₆O₄	154.026608673
5-Nonadecylresorcinol	5-Nonadecylresorcinol	human	plasma	unchanged	8h-12h	20-50 nmol/L	Not Available	C₂₅H₄₄O₂	376.334130657	Publications
5-Nonadecylresorcinol	3-(3,5-Dihydroxyphenyl)propanoic acid	human mouse	plasma (major), urine	host metabolism	Not Available	Not Available	Not Available	C₉H₁₀O₄	182.057908802	Publications
5-Nonadecylresorcinol	5-n-nonadecylresorcinol glucuronide	human	plasma	host metabolism	Not Available	Not Available	Not Available	C₃₁H₅₂O₈	552.366218634	Publications
5-Nonadecylresorcinol	5-nonadecylresorcinol sulfate	human	plasma	host metabolism	Not Available	Not Available	Not Available			Publications
5-Nonadecylresorcinol	5-(Nonadecenyl)-resorcinol glucuronide	human	plasma	host metabolism	Not Available	Not Available	Not Available			Publications
5-Nonadecylresorcinol	5-(Nonadecenyl)-resorcinol sulfate	human	plasma	host metabolism	Not Available	Not Available	Not Available			Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value
	5-Nonadecylresorcinol		5-Nonadecylresorcinol	Bmi	No effect	Publications
	5-Nonadecylresorcinol		5-Nonadecylresorcinol	Sex	Discordant	Publications

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Showing entry for 5-Nonadecylresorcinol