PhytoHub: Showing entry for 5-Pentadecylresorcinol

5-Pentadecylresorcinol

Identification

PhytoHub ID

PHUB000561

Name

5-Pentadecylresorcinol

Systematic Name

5-pentadecylbenzene-1,3-diol

Synonyms

5-N-Pentadecylresorcinol
5-Pentadecyl-1,3-benzenediol
Adipostatin A
Cardol

CAS Number

3158-56-3

Average Mass

320.517

Monoisotopic Mass

320.271530399

Chemical Formula

C₂₁H₃₆O₂

IUPAC Name

5-pentadecylbenzene-1,3-diol

InChI Key

KVVSCMOUFCNCGX-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3

SMILES

CCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.83e-04 g/l
LogS (ALOGPS): -5.92
LogP (ALOGPS): 8.18
Hydrogen Acceptors: 2
Hydrogen Donors: 2
Rotatable Bond Count: 14
Polar Surface Area: 40.46
Refractivity: 99.475
Polarizability: 42.26219880643572
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

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: ["5-alkylresorcinol"]
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	(27.02292522,2.491088719);(29.03857442,2.899720725);(41.03857442,2.61599469);(43.05422362,3.482855467);(55.05422362,2.587244068);(57.06987282,3.444588746);(69.06987282,2.559118533);(71.08552202,3.407153772);(83.08552202,2.53159792);(85.10117122,3.370523719);(97.10117122,2.504662919);(99.11682042,3.334672902);(111.1168204,2.478295035);(113.1324696,3.299576718);(123.0440518,9.459481448);(127.1481188,3.265211589);(137.059701,3.300937996);(141.163768,3.231554907);(155.1794172,3.19858499);(165.0909994,3.204040477);(169.1950664,3.166281029);(179.1066486,3.16794334);(183.2107156,3.106596396);(193.1222978,3.132290748);(207.137947,3.097080007);(221.1535962,3.062308242);(235.1692454,3.027972414);(249.1848946,2.99406933);(263.2005438,2.960595657);(277.216193,2.927547931);(291.2318422,2.690409566)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,1.066821635);(29.03857442,1.241820406);(41.03857442,1.120313264);(43.05422362,1.491550877);(55.05422362,1.108000661);(57.06987282,1.475162956);(69.06987282,1.095955755);(71.08552202,1.459131235);(73.04679982,2.410610657);(83.08552202,1.08416991);(85.10117122,1.443444225);(97.10117122,1.072634856);(99.11682042,1.428090927);(111.1168204,1.061342674);(113.1324696,1.413060805);(125.1324696,1.050285771);(127.1481188,1.39834376);(141.163768,1.383930112);(155.1794172,1.369810574);(169.1950664,1.355976236);(183.2107156,1.330415983);(197.2263648,1.062842079);(267.1230994,2.52522906);(281.1387486,1.116395502);(295.1543978,1.103865075);(309.170047,1.091483974);(323.1856962,1.079250421);(337.2013454,1.067162663);(351.2169946,1.055218973);(449.326539,4.6447963);(450.3289918,1.859828973)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,1.185071928);(29.03857442,1.379468183);(41.03857442,1.244492758);(43.05422362,1.656879665);(55.05422362,1.230815383);(57.06987282,1.638675248);(69.06987282,1.217435377);(71.08552202,1.620866514);(83.08552202,1.204343147);(85.10117122,1.603440701);(97.10117122,1.191529507);(99.11682042,1.586385589);(111.1168204,1.178985659);(113.1324696,1.569689474);(123.0440518,4.500107053);(127.1481188,1.553341141);(137.059701,1.570337067);(141.163768,1.537329833);(155.1794172,1.521645235);(165.0909994,1.524240544);(169.1950664,1.50627745);(179.1066486,1.507068252);(183.2107156,1.477884008);(193.1222978,1.49010744);(207.137947,1.473356828);(221.1535962,1.456815048);(235.1692454,1.440480653);(249.1848946,1.424352126);(263.2005438,1.40842788);(277.216193,1.392706267);(291.2318422,1.279893737)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(27.02292522,1.185071928);(29.03857442,1.379468183);(41.03857442,1.244492758);(43.05422362,1.656879665);(55.05422362,1.230815383);(57.06987282,1.638675248);(69.06987282,1.217435377);(71.08552202,1.620866514);(83.08552202,1.204343147);(85.10117122,1.603440701);(97.10117122,1.191529507);(99.11682042,1.586385589);(111.1168204,1.178985659);(113.1324696,1.569689474);(123.0440518,4.500107053);(127.1481188,1.553341141);(137.059701,1.570337067);(141.163768,1.537329833);(155.1794172,1.521645235);(165.0909994,1.524240544);(169.1950664,1.50627745);(179.1066486,1.507068252);(183.2107156,1.477884008);(193.1222978,1.49010744);(207.137947,1.473356828);(221.1535962,1.456815048);(235.1692454,1.440480653);(249.1848946,1.424352126);(263.2005438,1.40842788);(277.216193,1.392706267);(291.2318422,1.279893737)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.05477522,0.8948516888);(57.07042529,0.8725889356);(71.08607535,0.8564884387);(85.10172542,0.8632611518);(99.11737548,0.8536681278);(109.0289544,1.954860178);(111.0446045,0.8381587953);(113.1330255,0.8442012884);(125.0602545,0.7389707007);(127.1486756,0.8549761755);(137.0602545,0.8540648632);(141.1643257,0.8651320402);(151.0759046,0.8350506831);(155.1799757,0.8651320402);(165.0915547,0.8433256515);(169.1956258,0.8587335373);(179.1072047,0.8363564601);(183.2112759,0.8587335373);(193.1228548,0.8488805505);(197.2269259,2.162860178);(207.1385048,0.8488805505);(211.242576,2.116041008);(221.1541549,0.8587335373);(235.169805,0.8587335373);(249.185455,0.8587335373);(263.2011051,0.8587335373);(277.2167552,0.8587335373);(291.2324052,0.8454227287);(293.2480553,0.8909102322);(303.2687907,1.817776942);(321.2793554,69.78700583)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,2.371815137);(43.05477522,3.476763645);(53.03912516,1.784905278);(55.05477522,2.032441499);(57.07042529,3.163863588);(71.08607535,2.998215346);(85.10172542,2.913256075);(99.11737548,2.664938503);(109.0289544,3.311597265);(113.1330255,2.470639208);(127.1486756,2.646555112);(137.0602545,2.748302654);(141.1643257,2.956677525);(151.0759046,2.48246081);(155.1799757,2.956677525);(165.0915547,2.487084372);(169.1956258,2.789075595);(179.1072047,2.245743901);(183.2112759,2.789075595);(193.1228548,2.564038502);(193.1956258,1.80839238);(195.2112759,1.911808271);(197.2269259,5.610898488);(207.1385048,2.564038502);(211.242576,5.050597903);(221.1541549,2.789075595);(235.169805,2.789075595);(249.185455,2.789075595);(263.2011051,2.789075595);(277.2167552,2.789075595);(321.2793554,15.25475935)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,9.048257743);(43.05477522,9.540446136);(53.03912516,2.449165807);(55.05477522,4.209838518);(57.07042529,4.906860294);(67.05477522,1.711022133);(69.07042529,3.274058119);(71.08607535,3.124730567);(83.08607535,2.6907398);(85.10172542,2.374153133);(109.0289544,5.917279173);(111.1173755,1.821432747);(125.1330255,1.821432747);(137.0602545,2.124097475);(139.1486756,1.821432747);(141.1643257,3.552303668);(153.1643257,1.821432747);(155.1799757,3.552303668);(167.1799757,1.821432747);(169.1956258,2.965619402);(181.1956258,1.821432747);(183.2112759,2.965619402);(193.1956258,2.445909005);(195.2112759,3.210055302);(211.242576,2.352044418);(221.1541549,2.965619402);(235.169805,2.965619402);(249.185455,2.965619402);(263.2011051,2.965619402);(277.2167552,2.965619402);(303.2687907,1.828802745)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(43.05477522,0.0864379173);(109.0289544,0.1664216883);(113.1330255,0.0864379173);(123.0446045,0.1140827144);(127.1486756,0.0864379173);(137.0602545,0.0864379173);(141.1643257,0.0864379173);(151.0759046,0.0864379173);(155.1799757,0.0864379173);(165.0915547,0.0864379173);(169.1956258,0.0864379173);(179.1072047,0.0864379173);(183.2112759,0.0864379173);(193.1228548,0.0864379173);(207.1385048,0.0864379173);(221.1541549,0.0864379173);(235.169805,0.0864379173);(245.2269259,0.0928606708);(247.242576,0.1801944826);(249.185455,0.0864379173);(249.2582261,0.4575524027);(263.2011051,0.0864379173);(275.2374906,0.120954898);(277.2167552,0.0864379173);(277.2531407,0.2879638027);(287.2374906,0.1050490135);(289.2531407,0.1464740051);(291.2324052,0.3065544029);(301.2531407,0.7747158731);(303.2324052,0.2046248795);(319.2637054,95.48666866)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(43.05477522,0.4109113794);(109.0289544,0.4946424603);(113.1330255,0.4109113794);(123.0446045,0.6056369843);(127.1486756,0.4109113794);(137.0602545,0.4109113794);(141.1643257,0.4109113794);(151.0759046,0.4109113794);(155.1799757,0.4109113794);(165.0915547,0.4109113794);(169.1956258,0.4109113794);(179.1072047,0.4109113794);(183.2112759,0.4109113794);(193.1228548,0.4109113794);(207.1385048,0.4109113794);(245.2269259,0.7519965974);(247.242576,0.4765384866);(249.185455,0.4109113794);(249.2582261,0.9500507031);(263.2011051,0.4109113794);(273.2218405,0.6030613607);(275.2374906,1.441399651);(277.2167552,0.4109113794);(277.2531407,2.841457004);(287.2374906,1.049175031);(289.2167552,0.6083183636);(289.2531407,0.6244474758);(291.2324052,1.135579497);(301.2531407,1.754514851);(303.2324052,0.5855581877);(319.2637054,79.50304128)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,8.753531629);(41.03912516,2.427764177);(43.05477522,2.321196334);(69.07042529,2.427764177);(83.08607535,2.427764177);(109.0289544,3.781015762);(113.1330255,2.321196334);(123.0446045,3.719671097);(137.0602545,2.321196334);(141.1643257,2.321196334);(151.0759046,2.321196334);(155.1799757,2.321196334);(165.0915547,2.321196334);(169.1956258,2.321196334);(195.2112759,2.518366281);(207.1385048,2.321196334);(221.1541549,2.321196334);(235.169805,2.321196334);(245.2269259,5.454652718);(249.185455,2.321196334);(249.2582261,3.560888813);(263.2011051,2.321196334);(273.2218405,2.351376192);(275.2374906,3.322583604);(277.2167552,2.321196334);(277.2531407,5.806778381);(287.2374906,4.149200081);(289.2531407,2.474839333);(301.2531407,3.207165323);(303.2324052,6.586898235);(319.2637054,4.532991335)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.05423,1.01);(55.05423,1.24);(55.05423,1.24);(57.06988,1.18);(67.05423,0.98);(79.05423,1.68);(79.05423,1.68);(81.06988,2.22);(81.06988,2.22);(107.08553,1.23);(123.04406,1.84);(123.04406,1.84);(123.04406,1.84);(123.04406,1.84);(125.05971,1.21);(125.05971,1.21);(125.05971,1.21);(125.05971,1.21);(193.12231,1.49);(205.19508,1.17);(207.13796,1.41);(209.22638,2.58);(211.24203,4.57);(235.16926,1.41);(249.18491,1.2);(263.20056,1.0);(303.26824,3.78);(321.27881,100.0);(321.27881,100.0);(321.27881,100.0);(321.27881,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.03858,6.69);(43.05423,9.39);(55.05423,13.54);(55.05423,13.54);(57.06988,15.4);(67.05423,7.42);(69.06988,9.79);(71.08553,11.8);(79.05423,7.09);(79.05423,7.09);(81.06988,12.47);(81.06988,12.47);(83.08553,7.67);(83.08553,7.67);(93.06988,9.95);(95.08553,17.5);(107.04914,10.61);(111.04406,10.39);(111.04406,10.39);(111.04406,10.39);(121.06479,7.57);(123.04406,8.36);(123.04406,8.36);(123.04406,8.36);(123.04406,8.36);(123.11683,15.67);(137.05971,17.03);(137.05971,17.03);(137.05971,17.03);(139.07536,6.82);(139.07536,6.82);(139.07536,6.82);(179.10666,9.41);(181.19508,7.11);(195.21073,6.52);(207.13796,5.64);(211.24203,7.19);(249.18491,8.01);(249.25768,5.75);(277.21621,7.1);(303.26824,37.27);(319.26316,5.98);(321.27881,100.0);(321.27881,100.0);(321.27881,100.0);(321.27881,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03858,34.47);(43.05423,100.0);(55.01784,9.62);(55.05423,77.28);(55.05423,77.28);(57.06988,41.33);(65.03858,8.43);(67.05423,37.5);(69.06988,25.22);(79.05423,72.04);(79.05423,72.04);(81.03349,12.13);(81.03349,12.13);(81.06988,40.3);(81.06988,40.3);(83.08553,10.79);(83.08553,10.79);(93.06988,39.89);(95.08553,23.01);(107.04914,18.23);(119.04914,7.11);(121.06479,7.14);(123.04406,18.51);(123.04406,18.51);(123.04406,18.51);(123.04406,18.51);(123.08044,23.41);(125.05971,7.87);(125.05971,7.87);(125.05971,7.87);(125.05971,7.87);(135.08044,25.74);(137.05971,10.29);(137.05971,10.29);(137.05971,10.29);(137.09609,8.99);(139.07536,8.24);(139.07536,8.24);(139.07536,8.24);(151.07536,14.95);(151.07536,14.95);(151.07536,14.95);(151.07536,14.95);(153.09101,8.14);(153.09101,8.14);(153.09101,8.14);(153.09101,8.14);(181.19508,7.63);(245.22638,7.43);(275.23694,10.96);(275.23694,10.96);(321.27881,8.93);(321.27881,8.93);(321.27881,8.93);(321.27881,8.93)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(319.26425,100.0);(319.26425,100.0);(319.26425,100.0);(319.26425,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(123.04515,6.73);(123.04515,6.73);(123.04515,6.73);(123.04515,6.73);(277.25369,1.78);(277.25369,1.78);(291.26934,1.8);(319.26425,100.0);(319.26425,100.0);(319.26425,100.0);(319.26425,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,37.66);(57.03459,7.87);(65.00329,7.93);(67.05532,10.63);(67.05532,10.63);(68.9982,9.68);(81.03459,9.44);(81.03459,9.44);(93.03459,8.34);(93.03459,8.34);(109.0295,15.52);(109.0295,15.52);(109.0295,15.52);(109.06589,9.21);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(135.04515,26.49);(135.04515,26.49);(135.04515,26.49);(137.0608,40.81);(137.0608,40.81);(137.0608,40.81);(141.0921,6.01);(141.0921,6.01);(143.10775,8.92);(143.10775,8.92);(151.07645,7.49);(151.07645,7.49);(189.16487,6.24);(195.21182,13.0);(205.1234,7.45);(211.17035,6.7);(233.1547,10.54);(235.17035,13.24);(247.17035,8.79);(249.186,6.19);(261.186,13.05);(263.20165,12.01);(275.20165,8.55);(277.25369,13.65);(277.25369,13.65);(301.25369,22.48);(303.23295,7.74);(303.23295,7.74);(319.26425,19.01);(319.26425,19.01);(319.26425,19.01);(319.26425,19.01)

Food Sources

	Name	Group
	Rye	Cereals and cereal products	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

Back

Showing entry for 5-Pentadecylresorcinol