PhytoHub: Showing entry for 5-Tricosylresorcinol

5-Tricosylresorcinol

Identification

PhytoHub ID

PHUB000564

Name

5-Tricosylresorcinol

Systematic Name

5-tricosylbenzene-1,3-diol

Synonyms

1,3-dihydroxy-5-n-tricosylbenzene
1,3-dihydroxy-5-tricosylbenzene
5-n-tricosylresorcinol
5-tricosyl-1,3-benzenediol

CAS Number

70110-60-0

Average Mass

432.733

Monoisotopic Mass

432.396730914

Chemical Formula

C₂₉H₅₂O₂

IUPAC Name

5-tricosylbenzene-1,3-diol

InChI Key

OHTBGMREZYLZQD-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C29H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24-28(30)26-29(31)25-27/h24-26,30-31H,2-23H2,1H3

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.35e-05 g/l
LogS (ALOGPS): -7.11
LogP (ALOGPS): 10.15
Hydrogen Acceptors: 2
Hydrogen Donors: 2
Rotatable Bond Count: 22
Polar Surface Area: 40.46
Refractivity: 136.28300000000002
Polarizability: 59.437738011996544
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: 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	(29.03857442,0.92413662);(43.05422362,1.109980783);(57.06987282,1.097785236);(71.08552202,1.085854766);(85.10117122,1.074180824);(99.11682042,1.062755223);(113.1324696,1.051570122);(123.0440518,2.727824369);(127.1481188,1.040618007);(137.059701,1.052003959);(141.163768,1.029891673);(151.0753502,1.041042852);(155.1794172,1.01938421);(165.0909994,1.021122866);(169.1950664,1.009088987);(179.1066486,1.009618763);(183.2107156,0.9900675842);(193.1222978,0.9982563355);(197.2263648,0.9789137343);(207.137947,0.9870347255);(211.242014,0.9679006151);(221.1535962,0.9759530165);(225.2576632,0.9570271676);(235.1692454,0.9650102399);(239.2733124,0.9462922884);(249.1848946,0.9542053782);(253.2889616,0.9356948333);(263.2005438,0.9435373691);(267.3046108,0.9252336208);(277.216193,0.9330051087);(291.2318422,0.9226074554)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.03857442,0.8482172548);(41.03857442,0.7652226007);(43.05422362,1.018794009);(55.05422362,0.7568125586);(57.06987282,1.007600347);(69.06987282,0.748585365);(71.08552202,0.9966499857);(73.04679982,1.646551743);(83.08552202,0.740535121);(85.10117122,0.985935077);(99.11682042,0.975448108);(113.1324696,0.9651818819);(127.1481188,0.9551295015);(141.163768,0.9452843541);(155.1794172,0.9356400968);(169.1950664,0.9261906429);(183.2107156,0.9087318803);(197.2263648,0.8984943378);(211.242014,0.8883859647);(225.2576632,0.8784057891);(239.2733124,0.8685527981);(253.2889616,0.8588259416);(267.1230994,2.046949798);(267.3046108,0.8492241352);(281.1387486,0.7625465998);(281.32026,0.839746263);(295.1543978,0.7539877737);(295.3359092,0.8303911811);(309.170047,0.7455309445);(561.4517326,2.884888494);(562.4543682,1.420412365)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(29.03857442,0.92413662);(43.05422362,1.109980783);(57.06987282,1.097785236);(71.08552202,1.085854766);(85.10117122,1.074180824);(99.11682042,1.062755223);(113.1324696,1.051570122);(123.0440518,2.727824369);(127.1481188,1.040618007);(137.059701,1.052003959);(141.163768,1.029891673);(151.0753502,1.041042852);(155.1794172,1.01938421);(165.0909994,1.021122866);(169.1950664,1.009088987);(179.1066486,1.009618763);(183.2107156,0.9900675842);(193.1222978,0.9982563355);(197.2263648,0.9789137343);(207.137947,0.9870347255);(211.242014,0.9679006151);(221.1535962,0.9759530165);(225.2576632,0.9570271676);(235.1692454,0.9650102399);(239.2733124,0.9462922884);(249.1848946,0.9542053782);(253.2889616,0.9356948333);(263.2005438,0.9435373691);(267.3046108,0.9252336208);(277.216193,0.9330051087);(291.2318422,0.9226074554)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(29.03857442,0.92413662);(43.05422362,1.109980783);(57.06987282,1.097785236);(71.08552202,1.085854766);(85.10117122,1.074180824);(99.11682042,1.062755223);(113.1324696,1.051570122);(123.0440518,2.727824369);(127.1481188,1.040618007);(137.059701,1.052003959);(141.163768,1.029891673);(151.0753502,1.041042852);(155.1794172,1.01938421);(165.0909994,1.021122866);(169.1950664,1.009088987);(179.1066486,1.009618763);(183.2107156,0.9900675842);(193.1222978,0.9982563355);(197.2263648,0.9789137343);(207.137947,0.9870347255);(211.242014,0.9679006151);(221.1535962,0.9759530165);(225.2576632,0.9570271676);(235.1692454,0.9650102399);(239.2733124,0.9462922884);(249.1848946,0.9542053782);(253.2889616,0.9356948333);(263.2005438,0.9435373691);(267.3046108,0.9252336208);(277.216193,0.9330051087);(291.2318422,0.9226074554)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.05477522,0.9101770021);(57.07042529,0.900555351);(127.1486756,0.8999053313);(141.1643257,0.8999053313);(155.1799757,0.8999053313);(169.1956258,0.8999053313);(183.2112759,0.8999053313);(193.1228548,0.8999053313);(197.2269259,0.8999053313);(207.1385048,0.8999053313);(211.242576,0.8999053313);(221.1541549,0.8999053313);(225.2582261,0.8999053313);(235.169805,0.8999053313);(239.2738761,0.8999053313);(267.3051762,0.8999053313);(277.2167552,0.8999053313);(281.3208263,0.8999053313);(291.2324052,0.8999053313);(295.3364764,0.8999053313);(305.2480553,0.8999053313);(309.3521264,2.326905542);(319.2637054,0.8999053313);(323.3677765,2.217494137);(333.2793554,0.8999053313);(347.2950055,0.8999053313);(361.3106556,0.8999053313);(375.3263056,0.8999053313);(405.3732558,0.9336247308);(415.3939913,1.904929864);(433.4045559,69.20858542)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(43.05477522,2.944228322);(57.07042529,2.745077258);(127.1486756,2.72258243);(141.1643257,2.72258243);(155.1799757,2.72258243);(169.1956258,2.72258243);(183.2112759,2.72258243);(193.1228548,2.72258243);(197.2269259,2.72258243);(207.1385048,2.72258243);(211.242576,2.72258243);(221.1541549,2.72258243);(225.2582261,2.72258243);(235.169805,2.72258243);(239.2738761,2.72258243);(249.185455,2.72258243);(267.3051762,2.72258243);(277.2167552,2.72258243);(281.3208263,2.72258243);(291.2324052,2.72258243);(295.3364764,2.72258243);(305.2480553,2.72258243);(309.3521264,6.949587274);(319.2637054,2.72258243);(323.3677765,4.930188747);(333.2793554,2.72258243);(347.2950055,2.72258243);(361.3106556,2.72258243);(375.3263056,2.72258243);(389.3419557,2.72258243);(433.4045559,11.64377522)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,9.228352843);(43.05477522,5.313815788);(55.05477522,4.604626554);(113.1330255,2.784311479);(127.1486756,2.784311479);(141.1643257,2.784311479);(155.1799757,2.784311479);(169.1956258,2.784311479);(183.2112759,2.784311479);(193.1228548,2.784311479);(197.2269259,2.784311479);(207.1385048,2.784311479);(211.242576,2.784311479);(221.1541549,2.784311479);(225.2582261,2.784311479);(235.169805,2.784311479);(239.2738761,2.784311479);(249.185455,2.784311479);(253.2895262,2.784311479);(263.2011051,2.784311479);(281.3208263,2.784311479);(291.2324052,2.784311479);(295.3364764,2.784311479);(305.2480553,2.784311479);(307.3364764,3.013803397);(309.3521264,5.447302968);(319.2637054,2.784311479);(333.2793554,2.784311479);(347.2950055,2.784311479);(361.3106556,2.784311479);(389.3419557,2.784311479)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(41.00273965,0.3387388221);(109.0289544,0.1668120067);(123.0446045,0.1121394571);(165.0915547,0.0866497085);(169.1956258,0.0866497085);(179.1072047,0.0866497085);(183.2112759,0.0866497085);(193.1228548,0.0866497085);(197.2269259,0.0866497085);(207.1385048,0.0866497085);(211.242576,0.0866497085);(221.1541549,0.0866497085);(225.2582261,0.0866497085);(235.169805,0.0866497085);(239.2738761,0.0866497085);(249.185455,0.0866497085);(253.2895262,0.0866497085);(263.2011051,0.0866497085);(267.3051762,0.0866497085);(277.2167552,0.0866497085);(357.3521264,0.0930881992);(359.3677765,0.1806359974);(361.3834266,0.4600010824);(387.3626911,0.1212512633);(389.3783412,0.2893014887);(399.3626911,0.1053064059);(401.3783412,0.1474168035);(403.3576057,0.3073055263);(413.3783412,0.7766140917);(415.3576057,0.2051262539);(431.3889059,95.22321756)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(109.0289544,0.5047897358);(123.0446045,0.5943625796);(165.0915547,0.41980196);(169.1956258,0.41980196);(179.1072047,0.41980196);(183.2112759,0.41980196);(193.1228548,0.41980196);(197.2269259,0.41980196);(207.1385048,0.41980196);(211.242576,0.41980196);(221.1541549,0.41980196);(225.2582261,0.41980196);(235.169805,0.41980196);(239.2738761,0.41980196);(249.185455,0.41980196);(253.2895262,0.41980196);(263.2011051,0.41980196);(357.3521264,0.7682669826);(359.3677765,0.4868489917);(361.3834266,0.9726772064);(385.3470411,0.616109346);(387.3626911,1.472586132);(389.3419557,0.41980196);(389.3783412,2.952845354);(399.3626911,1.071875242);(401.3419557,0.6214800908);(401.3783412,0.6431024523);(403.3576057,1.160149177);(413.3783412,1.79247597);(415.3576057,0.59822747);(431.3889059,79.02737191)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.03912516,2.451549341);(55.05477522,2.451549341);(109.0289544,3.744718712);(123.0446045,3.907726827);(165.0915547,2.330507787);(169.1956258,2.330507787);(179.1072047,2.330507787);(183.2112759,2.330507787);(193.1228548,2.330507787);(197.2269259,2.330507787);(207.1385048,2.330507787);(211.242576,2.330507787);(221.1541549,2.330507787);(225.2582261,2.330507787);(235.169805,2.330507787);(239.2738761,2.330507787);(249.185455,2.330507787);(253.2895262,2.330507787);(263.2011051,2.330507787);(267.3051762,2.330507787);(307.3364764,2.528468679);(357.3521264,5.476533995);(361.3834266,5.127464144);(385.3470411,2.36080871);(387.3626911,3.33591211);(389.3783412,9.749718548);(399.3626911,4.16584455);(401.3783412,3.935597954);(413.3783412,3.22003083);(415.3576057,6.613321502);(431.3889059,3.642630166)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(431.38945,100.0);(431.38945,100.0);(431.38945,100.0);(431.38945,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(109.0295,1.42);(109.0295,1.42);(109.0295,1.42);(123.04515,7.12);(123.04515,7.12);(123.04515,7.12);(123.04515,7.12);(207.13905,0.92);(221.1547,0.99);(235.17035,2.1);(249.186,1.75);(263.20165,1.75);(277.2173,1.75);(305.2486,1.23);(319.26425,1.1);(333.2799,1.14);(361.3112,1.08);(389.37889,2.02);(389.37889,2.02);(403.35815,1.21);(403.39454,2.11);(413.37889,1.33);(429.3738,1.83);(431.38945,100.0);(431.38945,100.0);(431.38945,100.0);(431.38945,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,42.04);(57.03459,12.23);(65.00329,9.45);(67.05532,8.94);(67.05532,8.94);(68.9982,15.64);(81.03459,11.8);(81.03459,11.8);(93.03459,9.12);(93.03459,9.12);(109.0295,18.03);(109.0295,18.03);(109.0295,18.03);(109.06589,10.98);(121.10227,8.32);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(133.10227,10.17);(135.04515,30.3);(135.04515,30.3);(135.04515,30.3);(135.11792,12.13);(137.0608,30.41);(137.0608,30.41);(137.0608,30.41);(143.10775,11.92);(151.07645,8.76);(151.07645,8.76);(177.0921,9.78);(191.10775,8.71);(307.33702,15.2);(345.2799,9.2);(347.29555,10.56);(359.29555,10.29);(373.3112,15.27);(375.32685,15.03);(387.32685,10.0);(389.37889,18.69);(389.37889,18.69);(413.37889,26.3);(415.35815,9.09);(415.35815,9.09);(431.38945,23.85);(431.38945,23.85);(431.38945,23.85);(431.38945,23.85)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.05423,1.36);(55.05423,1.8);(55.05423,1.8);(57.06988,1.22);(67.05423,1.41);(69.06988,1.22);(79.05423,2.24);(79.05423,2.24);(81.06988,4.05);(81.06988,4.05);(93.06988,1.69);(95.08553,1.75);(123.04406,1.98);(123.04406,1.98);(123.04406,1.98);(123.04406,1.98);(123.11683,1.23);(125.05971,1.21);(125.05971,1.21);(125.05971,1.21);(291.23186,1.77);(305.24751,1.82);(307.26316,1.15);(309.35158,1.2);(317.32028,1.26);(319.26316,2.51);(319.33593,1.5);(321.27881,1.45);(321.35158,2.79);(323.36723,4.94);(333.27881,1.57);(335.29446,1.46);(347.29446,2.0);(349.31011,1.55);(361.31011,1.3);(375.32576,1.2);(415.39344,4.1);(433.40401,100.0);(433.40401,100.0);(433.40401,100.0);(433.40401,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.03858,10.34);(43.05423,14.83);(55.05423,16.45);(55.05423,16.45);(57.06988,17.1);(67.05423,14.88);(69.06988,12.29);(79.05423,15.47);(79.05423,15.47);(81.06988,20.05);(81.06988,20.05);(93.06988,21.63);(95.08553,18.85);(107.04914,13.48);(109.10118,9.5);(111.04406,12.59);(111.04406,12.59);(111.04406,12.59);(121.06479,9.72);(123.04406,9.76);(123.04406,9.76);(123.04406,9.76);(123.04406,9.76);(137.05971,17.49);(137.05971,17.49);(137.05971,17.49);(165.16378,10.01);(291.23186,10.56);(291.30463,19.92);(305.24751,13.97);(305.32028,10.81);(309.35158,21.38);(319.26316,16.79);(319.33593,23.59);(347.29446,16.14);(349.31011,10.27);(361.31011,9.83);(375.32576,13.59);(415.39344,46.48);(433.40401,100.0);(433.40401,100.0);(433.40401,100.0);(433.40401,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03858,33.32);(43.05423,100.0);(55.01784,10.63);(55.05423,69.84);(55.05423,69.84);(57.06988,37.99);(67.05423,32.27);(69.06988,23.63);(79.05423,79.69);(79.05423,79.69);(81.03349,10.63);(81.06988,42.62);(81.06988,42.62);(83.08553,9.16);(83.08553,9.16);(93.06988,46.2);(95.08553,33.36);(107.04914,19.78);(123.04406,16.08);(123.04406,16.08);(123.04406,16.08);(123.04406,16.08);(123.08044,23.91);(135.08044,32.07);(139.07536,9.39);(139.07536,9.39);(139.07536,9.39);(151.07536,16.34);(151.07536,16.34);(151.07536,16.34);(151.07536,16.34);(153.09101,8.88);(153.09101,8.88);(153.09101,8.88);(153.09101,8.88);(193.12231,10.72);(275.23694,13.08);(291.23186,9.82);(291.30463,12.3);(303.26824,15.64);(305.24751,13.58);(305.32028,17.29);(349.31011,9.34);(387.36214,15.22);(387.36214,15.22);(433.40401,9.62);(433.40401,9.62);(433.40401,9.62);(433.40401,9.62)

Food Sources

Name	Group
Barley	Cereals and cereal products	Publications	Show
Quinoa	Pulses and beans	Publications	Show
Rye	Cereals and cereal products	Publications	Show
Whole wheat bread	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-Tricosylresorcinol		5-Tricosylresorcinol	human	plasma	unchanged	5h-8h	20-50 nmol/L	Not Available	C₂₉H₅₂O₂	432.396730914		Publications
	5-Tricosylresorcinol		5-(Tri-14Z,17Z-cosadienyl)-resorcinol glucuronide	human	plasma	host metabolism	Not Available	Not Available	Not Available				Publications

Inter-Individual Variations in Metabolism

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

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Showing entry for 5-Tricosylresorcinol