PhytoHub: Showing entry for 5-Pentacosylresorcinol

5-Pentacosylresorcinol

Identification

PhytoHub ID

PHUB000560

Name

5-Pentacosylresorcinol

Systematic Name

5-pentacosylbenzene-1,3-diol

Synonyms

1,3-dihydroxy-5-pentacosylbenzene
5-Pentacosyl-1,3-benzenediol
Alkylresorcinol C25:0

CAS Number

70110-61-1

Average Mass

460.787

Monoisotopic Mass

460.428031043

Chemical Formula

C₃₁H₅₆O₂

IUPAC Name

5-pentacosylbenzene-1,3-diol

InChI Key

GDJMJAKVVSGNLA-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C31H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-26-30(32)28-31(33)27-29/h26-28,32-33H,2-25H2,1H3

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 2.46e-05 g/l
LogS (ALOGPS): -7.27
LogP (ALOGPS): 10.40
Hydrogen Acceptors: 2
Hydrogen Donors: 2
Rotatable Bond Count: 24
Polar Surface Area: 40.46
Refractivity: 145.485
Polarizability: 63.746840987688415
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: 155463
Chemistry Dashboard: DTXSID70220399
Phenol-Explorer: 696
FooDB (Compounds): FDB017853
HMDB: HMDB0038485
Exposome Explorer: 149
PeakForestCompound: 000432

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	(29.03857442,0.8667633495);(43.05422362,1.041069729);(57.06987282,1.02963132);(71.08552202,1.018441531);(85.10117122,1.007492343);(99.11682042,0.9967760789);(113.1324696,0.9862853839);(123.0440518,2.558472563);(127.1481188,0.9760132103);(137.059701,0.986692287);(141.163768,0.9659528007);(151.0753502,0.97641168);(155.1794172,0.9560976737);(165.0909994,0.9577283881);(169.1950664,0.9464416095);(179.1066486,0.9469384953);(183.2107156,0.9286011147);(193.1222978,0.936281483);(197.2263648,0.9181397304);(207.137947,0.9257565453);(211.242014,0.9078103399);(221.1535962,0.9153628232);(225.2576632,0.8976119498);(235.1692454,0.9050994081);(239.2733124,0.8875435252);(249.1848946,0.8949653458);(253.2889616,0.877603993);(263.2005438,0.8849596398);(267.3046108,0.867792245);(277.216193,0.8750812549);(291.2318422,0.8653291201)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(29.03857442,0.7864345753);(41.03857442,0.7094851084);(43.05422362,0.9445868138);(55.05422362,0.7016876392);(57.06987282,0.9342084788);(69.06987282,0.6940597002);(71.08552202,0.9240557225);(73.04679982,1.526619758);(85.10117122,0.9141212692);(99.11682042,0.9043981529);(113.1324696,0.894879701);(127.1481188,0.8855595186);(141.163768,0.8764314747);(155.1794172,0.8674896885);(169.1950664,0.8587285165);(183.2107156,0.84254142);(197.2263648,0.8330495624);(211.242014,0.8236774658);(225.2576632,0.8144242289);(239.2733124,0.8052889128);(253.2889616,0.7962705437);(267.1230994,1.896438106);(267.3046108,0.7873681162);(281.1387486,0.7070040228);(281.32026,0.7785805959);(295.1543978,0.6990686068);(295.3359092,0.769906922);(309.3515584,0.7613460099);(323.3672076,0.7528967539);(589.483031,2.614652576);(590.4857021,1.347463629)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(29.03857442,0.8667633495);(43.05422362,1.041069729);(57.06987282,1.02963132);(71.08552202,1.018441531);(85.10117122,1.007492343);(99.11682042,0.9967760789);(113.1324696,0.9862853839);(123.0440518,2.558472563);(127.1481188,0.9760132103);(137.059701,0.986692287);(141.163768,0.9659528007);(151.0753502,0.97641168);(155.1794172,0.9560976737);(165.0909994,0.9577283881);(169.1950664,0.9464416095);(179.1066486,0.9469384953);(183.2107156,0.9286011147);(193.1222978,0.936281483);(197.2263648,0.9181397304);(207.137947,0.9257565453);(211.242014,0.9078103399);(221.1535962,0.9153628232);(225.2576632,0.8976119498);(235.1692454,0.9050994081);(239.2733124,0.8875435252);(249.1848946,0.8949653458);(253.2889616,0.877603993);(263.2005438,0.8849596398);(267.3046108,0.867792245);(277.216193,0.8750812549);(291.2318422,0.8653291201)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(29.03857442,0.8667633495);(43.05422362,1.041069729);(57.06987282,1.02963132);(71.08552202,1.018441531);(85.10117122,1.007492343);(99.11682042,0.9967760789);(113.1324696,0.9862853839);(123.0440518,2.558472563);(127.1481188,0.9760132103);(137.059701,0.986692287);(141.163768,0.9659528007);(151.0753502,0.97641168);(155.1794172,0.9560976737);(165.0909994,0.9577283881);(169.1950664,0.9464416095);(179.1066486,0.9469384953);(183.2107156,0.9286011147);(193.1222978,0.936281483);(197.2263648,0.9181397304);(207.137947,0.9257565453);(211.242014,0.9078103399);(221.1535962,0.9153628232);(225.2576632,0.8976119498);(235.1692454,0.9050994081);(239.2733124,0.8875435252);(249.1848946,0.8949653458);(253.2889616,0.877603993);(263.2005438,0.8849596398);(267.3046108,0.867792245);(277.216193,0.8750812549);(291.2318422,0.8653291201)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.05477522,0.9155644785);(57.07042529,0.908533148);(141.1643257,0.9078184581);(155.1799757,0.9078184581);(169.1956258,0.9078184581);(183.2112759,0.9078184581);(193.1228548,0.9078184581);(197.2269259,0.9078184581);(207.1385048,0.9078184581);(211.242576,0.9078184581);(221.1541549,0.9078184581);(225.2582261,0.9078184581);(235.169805,0.9078184581);(239.2738761,0.9078184581);(249.185455,0.9078184581);(253.2895262,0.9078184581);(263.2011051,0.9078184581);(267.3051762,0.9078184581);(277.2167552,0.9078184581);(281.3208263,0.9078184581);(291.2324052,0.9078184581);(295.3364764,0.9078184581);(305.2480553,0.9078184581);(309.3521264,0.9078184581);(319.2637054,0.9078184581);(323.3677765,0.9078184581);(337.3834266,2.347366693);(351.3990766,2.236993202);(433.4045559,0.941834362);(443.4252914,1.921680461);(461.4358561,68.94038466)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(43.05477522,2.954193752);(57.07042529,2.76828728);(127.1486756,2.737251981);(141.1643257,2.737251981);(155.1799757,2.737251981);(169.1956258,2.737251981);(183.2112759,2.737251981);(193.1228548,2.737251981);(197.2269259,2.737251981);(207.1385048,2.737251981);(211.242576,2.737251981);(221.1541549,2.737251981);(225.2582261,2.737251981);(235.169805,2.737251981);(239.2738761,2.737251981);(249.185455,2.737251981);(253.2895262,2.737251981);(263.2011051,2.737251981);(267.3051762,2.737251981);(277.2167552,2.737251981);(281.3208263,2.737251981);(291.2324052,2.737251981);(295.3364764,2.737251981);(305.2480553,2.737251981);(309.3521264,2.737251981);(319.2637054,2.737251981);(323.3677765,2.737251981);(333.2793554,2.737251981);(337.3834266,6.987032356);(351.3990766,4.956753105);(461.4358561,11.165182)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,8.351782518);(43.05477522,5.626560371);(55.05477522,4.225875624);(57.07042529,3.022048732);(113.1330255,2.809449436);(127.1486756,2.809449436);(141.1643257,2.809449436);(155.1799757,2.809449436);(193.1228548,2.809449436);(197.2269259,2.809449436);(207.1385048,2.809449436);(211.242576,2.809449436);(221.1541549,2.809449436);(253.2895262,2.809449436);(263.2011051,2.809449436);(267.3051762,2.809449436);(277.2167552,2.809449436);(281.3208263,2.809449436);(291.2324052,2.809449436);(295.3364764,2.809449436);(305.2480553,2.809449436);(309.3521264,2.809449436);(319.2637054,2.809449436);(323.3677765,2.809449436);(333.2793554,2.809449436);(335.3677765,3.041013305);(337.3834266,5.496483554);(375.3263056,2.809449436);(389.3419557,2.809449436);(403.3576057,2.809449436);(417.3732558,2.809449436)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(41.00273965,0.3390855043);(109.0289544,0.16700341);(123.0446045,0.1122572746);(165.0915547,0.0867426918);(169.1956258,0.0867426918);(179.1072047,0.0867426918);(183.2112759,0.0867426918);(193.1228548,0.0867426918);(197.2269259,0.0867426918);(207.1385048,0.0867426918);(211.242576,0.0867426918);(221.1541549,0.0867426918);(225.2582261,0.0867426918);(295.3364764,0.0867426918);(305.2480553,0.0867426918);(309.3521264,0.0867426918);(319.2637054,0.0867426918);(323.3677765,0.0867426918);(333.2793554,0.0867426918);(347.2950055,0.0867426918);(385.3834266,0.0931880916);(387.3990766,0.1808298367);(389.4147267,0.4604947065);(415.3939913,0.1213813772);(417.4096413,0.2896119362);(427.3939913,0.1054194096);(429.4096413,0.1475749955);(431.3889059,0.3076352939);(441.4096413,0.7774474712);(443.3889059,0.2053463736);(459.420206,95.21809856)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(109.0289544,0.5076744691);(123.0446045,0.597414653);(165.0915547,0.4220698054);(169.1956258,0.4220698054);(179.1072047,0.4220698054);(183.2112759,0.4220698054);(193.1228548,0.4220698054);(197.2269259,0.4220698054);(207.1385048,0.4220698054);(211.242576,0.4220698054);(221.1541549,0.4220698054);(291.2324052,0.4220698054);(295.3364764,0.4220698054);(305.2480553,0.4220698054);(309.3521264,0.4220698054);(319.2637054,0.4220698054);(323.3677765,0.4220698054);(333.2793554,0.4220698054);(385.3834266,0.7724172984);(387.3990766,0.4894790371);(389.4147267,0.9779317829);(413.3783412,0.6194376791);(415.3939913,1.480541306);(417.4096413,2.968797153);(427.3939913,1.077665704);(429.3732558,0.6248374376);(429.4096413,0.6465766069);(431.3889059,1.16641651);(441.4096413,1.802159246);(443.3889059,0.601459202);(459.420206,78.91407503)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.03912516,2.452165191);(109.0289544,4.143325349);(123.0446045,3.896581732);(155.1799757,2.328375718);(165.0915547,2.328375718);(169.1956258,2.328375718);(179.1072047,2.328375718);(183.2112759,2.328375718);(193.1228548,2.328375718);(197.2269259,2.328375718);(207.1385048,2.328375718);(211.242576,2.328375718);(221.1541549,2.328375718);(281.3208263,2.328375718);(291.2324052,2.328375718);(295.3364764,2.328375718);(305.2480553,2.328375718);(309.3521264,2.328375718);(319.2637054,2.328375718);(323.3677765,2.328375718);(335.3677765,2.526155504);(385.3834266,5.471523778);(389.4147267,5.122773274);(413.3783412,2.35864892);(415.3939913,3.332860244);(417.4096413,9.740799);(427.3939913,4.162033419);(429.4096413,3.931997465);(441.4096413,3.217084979);(443.3889059,6.607271292);(459.420206,3.454392652)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.05423,1.42);(55.05423,1.71);(55.05423,1.71);(57.06988,1.22);(67.05423,1.37);(69.06988,1.25);(79.05423,2.24);(79.05423,2.24);(81.06988,3.85);(81.06988,3.85);(93.06988,1.69);(95.08553,1.84);(123.04406,1.97);(123.04406,1.97);(123.04406,1.97);(123.04406,1.97);(123.11683,1.21);(125.05971,1.22);(125.05971,1.22);(125.05971,1.22);(319.26316,1.78);(333.27881,1.83);(335.29446,1.44);(337.38288,1.21);(345.35158,1.27);(347.29446,2.52);(347.36723,1.51);(349.31011,1.47);(349.38288,2.81);(351.39853,4.98);(361.31011,1.58);(363.32576,1.47);(375.32576,2.02);(377.34141,1.56);(389.34141,1.31);(403.35706,1.21);(443.42474,4.13);(461.43531,100.0);(461.43531,100.0);(461.43531,100.0);(461.43531,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(43.05423,16.42);(55.05423,15.74);(55.05423,15.74);(57.06988,16.37);(67.05423,14.17);(69.06988,12.52);(79.05423,15.72);(79.05423,15.72);(81.06988,18.15);(81.06988,18.15);(93.06988,21.94);(95.08553,19.0);(107.04914,13.8);(111.04406,12.8);(111.04406,12.8);(111.04406,12.8);(121.06479,9.93);(123.04406,9.56);(123.04406,9.56);(123.04406,9.56);(123.04406,9.56);(137.05971,17.8);(137.05971,17.8);(137.05971,17.8);(151.14813,10.53);(319.26316,10.75);(319.33593,20.28);(333.27881,14.22);(333.35158,11.01);(337.38288,21.77);(347.29446,17.09);(347.36723,24.02);(351.39853,8.98);(361.31011,9.21);(375.32576,16.43);(377.34141,10.46);(389.34141,10.01);(403.35706,13.84);(443.42474,47.31);(461.43531,100.0);(461.43531,100.0);(461.43531,100.0);(461.43531,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03858,33.31);(43.05423,100.0);(55.05423,71.47);(55.05423,71.47);(57.06988,36.05);(67.05423,32.13);(69.06988,24.02);(73.02841,12.54);(79.05423,83.14);(79.05423,83.14);(81.03349,11.18);(81.06988,39.18);(81.06988,39.18);(93.06988,47.22);(95.08553,31.22);(107.04914,21.19);(123.04406,14.11);(123.04406,14.11);(123.04406,14.11);(123.04406,14.11);(123.08044,25.15);(135.08044,33.72);(151.07536,17.21);(151.07536,17.21);(151.07536,17.21);(151.07536,17.21);(193.12231,11.27);(207.13796,10.85);(275.23694,11.57);(289.25259,11.57);(303.26824,13.75);(317.28389,18.25);(319.26316,10.32);(319.33593,12.93);(331.29954,16.45);(333.27881,14.27);(333.35158,18.18);(415.39344,16.0);(415.39344,16.0);(461.43531,10.12);(461.43531,10.12);(461.43531,10.12);(461.43531,10.12)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(459.42075,100.0);(459.42075,100.0);(459.42075,100.0);(459.42075,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(109.0295,1.44);(109.0295,1.44);(109.0295,1.44);(123.04515,7.22);(123.04515,7.22);(123.04515,7.22);(123.04515,7.22);(207.13905,0.93);(221.1547,1.01);(235.17035,2.13);(249.186,1.78);(263.20165,1.78);(277.2173,1.78);(291.23295,1.78);(305.2486,1.78);(319.26425,0.91);(333.2799,1.25);(347.29555,1.09);(361.3112,1.16);(389.3425,1.09);(417.3738,0.9);(417.41019,2.06);(417.41019,2.06);(431.38945,1.23);(431.42584,2.15);(441.41019,1.35);(457.4051,1.86);(459.42075,100.0);(459.42075,100.0);(459.42075,100.0);(459.42075,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,42.57);(57.03459,12.24);(65.00329,9.47);(67.05532,8.95);(67.05532,8.95);(68.9982,15.67);(81.03459,11.83);(81.03459,11.83);(93.03459,9.31);(93.03459,9.31);(109.0295,17.7);(109.0295,17.7);(109.0295,17.7);(109.06589,11.64);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(133.10227,10.17);(135.04515,22.42);(135.04515,22.42);(135.04515,22.42);(135.11792,12.13);(137.0608,30.36);(137.0608,30.36);(137.0608,30.36);(143.10775,11.91);(151.07645,8.74);(151.07645,8.74);(177.0921,9.77);(191.10775,8.71);(193.1234,13.42);(335.36833,15.2);(373.3112,9.2);(375.32685,10.56);(387.32685,10.28);(401.3425,15.27);(403.35815,15.03);(415.35815,10.0);(417.41019,18.7);(417.41019,18.7);(441.41019,26.29);(443.38945,9.09);(443.38945,9.09);(459.42075,23.6);(459.42075,23.6);(459.42075,23.6);(459.42075,23.6)

Food Sources

	Name	Group
	Barley	Cereals and cereal products	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-Pentacosylresorcinol		5-Pentacosylresorcinol	human	plasma	unchanged	5h-8h	200-500 nmol/L	Not Available	C₃₁H₅₆O₂	460.428031043		Publications

Inter-Individual Variations in Metabolism

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

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Showing entry for 5-Pentacosylresorcinol