PhytoHub: Showing entry for 5-Heptadecylresorcinol

5-Heptadecylresorcinol

Identification

PhytoHub ID

PHUB000554

Name

5-Heptadecylresorcinol

Systematic Name

5-heptadecylbenzene-1,3-diol

Synonyms

5-heptadecylbenzene-1,3-diol
5-N-Heptadecylresorcinol
Alkylresorcinol C17:0

CAS Number

41442-57-3

Average Mass

348.571

Monoisotopic Mass

348.302830528

Chemical Formula

C₂₃H₄₀O₂

IUPAC Name

5-heptadecylbenzene-1,3-diol

InChI Key

BBGNINPPDHJETF-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C23H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h18-20,24-25H,2-17H2,1H3

SMILES

CCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.77e-04 g/l
LogS (ALOGPS): -6.29
LogP (ALOGPS): 8.79
Hydrogen Acceptors: 2
Hydrogen Donors: 2
Rotatable Bond Count: 16
Polar Surface Area: 40.46
Refractivity: 108.67699999999999
Polarizability: 46.59573450006682
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: 181700
Phenol-Explorer: 692
FooDB (Compounds): FDB017915
HMDB: HMDB0038530
PeakForestCompound: 000430

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	(29.03857442,2.848257158);(41.03857442,2.569566627);(43.05422362,3.421042561);(55.05422362,2.541326264);(57.06987282,3.383454989);(69.06987282,2.513699895);(71.08552202,3.346684402);(85.10117122,3.310704451);(99.11682042,3.275489906);(113.1324696,3.241016601);(123.0440518,9.29718338);(127.1481188,3.207261376);(137.059701,3.242353719);(141.163768,3.174202025);(155.1794172,3.14181725);(165.0909994,3.147175915);(169.1950664,3.110086612);(179.1066486,3.111719421);(183.2107156,3.051461248);(193.1222978,3.076699583);(197.2263648,3.017084261);(207.137947,3.042113754);(211.242014,2.983141016);(221.1535962,3.00795911);(235.1692454,2.974232667);(249.1848946,2.940931287);(263.2005438,2.908051697);(277.216193,2.875590494);(291.2318422,2.84354416);(305.2474914,2.811909069);(319.2631406,2.584239102)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(27.02292522,0.9538877555);(29.03857442,1.110361134);(41.03857442,1.001716753);(43.05422362,1.333655104);(55.05422362,0.9907075642);(57.06987282,1.31900201);(69.06987282,0.9799377338);(71.08552202,1.304667409);(73.04679982,2.155423094);(83.08552202,0.9693995397);(85.10117122,1.290641028);(97.10117122,0.9590855883);(99.11682042,1.276913032);(111.1168204,0.9489887976);(113.1324696,1.263474001);(127.1481188,1.250314904);(141.163768,1.237427087);(155.1794172,1.224802246);(169.1950664,1.212432412);(183.2107156,1.189577971);(197.2263648,1.176176487);(211.242014,1.162944094);(267.1230994,2.430224097);(281.1387486,0.9982137267);(295.1543978,0.9870097717);(309.170047,0.9759393362);(323.1856962,0.9650008288);(337.2013454,0.9541926822);(351.2169946,0.9435133527);(477.3578374,4.061260312);(478.3603434,1.719534505)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(29.03857442,1.221841545);(41.03857442,1.102289254);(43.05422362,1.467554261);(55.05422362,1.090174741);(57.06987282,1.451429995);(69.06987282,1.078323618);(71.08552202,1.435656197);(85.10117122,1.420221566);(99.11682042,1.405115278);(113.1324696,1.390326966);(123.0440518,3.988293288);(127.1481188,1.375846694);(137.059701,1.39090056);(141.163768,1.361664938);(155.1794172,1.347772561);(165.0909994,1.350071313);(169.1950664,1.334160794);(179.1066486,1.334861234);(183.2107156,1.309011764);(193.1222978,1.319838471);(197.2263648,1.29426477);(207.137947,1.305001888);(211.242014,1.279703842);(221.1535962,1.290350275);(235.1692454,1.27588235);(249.1848946,1.261596769);(263.2005438,1.247492126);(277.216193,1.233566963);(291.2318422,1.21981977);(305.2474914,1.206248991);(319.2631406,1.108583433)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(29.03857442,1.221841545);(41.03857442,1.102289254);(43.05422362,1.467554261);(55.05422362,1.090174741);(57.06987282,1.451429995);(69.06987282,1.078323618);(71.08552202,1.435656197);(85.10117122,1.420221566);(99.11682042,1.405115278);(113.1324696,1.390326966);(123.0440518,3.988293288);(127.1481188,1.375846694);(137.059701,1.39090056);(141.163768,1.361664938);(155.1794172,1.347772561);(165.0909994,1.350071313);(169.1950664,1.334160794);(179.1066486,1.334861234);(183.2107156,1.309011764);(193.1222978,1.319838471);(197.2263648,1.29426477);(207.137947,1.305001888);(211.242014,1.279703842);(221.1535962,1.290350275);(235.1692454,1.27588235);(249.1848946,1.261596769);(263.2005438,1.247492126);(277.216193,1.233566963);(291.2318422,1.21981977);(305.2474914,1.206248991);(319.2631406,1.108583433)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.05477522,0.8893947372);(57.07042529,0.8756186644);(71.08607535,0.86100965);(85.10172542,0.8679388699);(99.11737548,0.8615950706);(127.1486756,0.8724506295);(137.0602545,0.8677033967);(141.1643257,0.8724506295);(151.0759046,0.8562754815);(155.1799757,0.8724506295);(165.0915547,0.8623699554);(169.1956258,0.8724506295);(179.1072047,0.8550722648);(183.2112759,0.8724506295);(193.1228548,0.8623699554);(197.2269259,0.8724506295);(207.1385048,0.8623699554);(211.242576,0.8724506295);(221.1541549,0.8724506295);(225.2582261,2.255915299);(235.169805,0.8724506295);(239.2738761,2.149841865);(249.185455,0.8724506295);(263.2011051,0.8724506295);(277.2167552,0.8724506295);(291.2324052,0.8724506295);(305.2480553,0.8724506295);(319.2637054,0.8589271988);(321.2793554,0.9051413029);(331.3000909,1.846813439);(349.3106556,70.24733408)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,2.362852903);(43.05477522,3.087336667);(55.05477522,2.016332508);(57.07042529,2.842190092);(71.08607535,2.712115737);(85.10172542,2.626941967);(99.11737548,2.44503612);(113.1330255,2.26093396);(127.1486756,2.748199391);(137.0602545,2.7097728);(141.1643257,2.748199391);(151.0759046,2.481223121);(155.1799757,2.748199391);(165.0915547,2.52259414);(169.1956258,2.748199391);(179.1072047,2.261437855);(183.2112759,2.748199391);(193.1228548,2.52259414);(197.2269259,2.748199391);(207.1385048,2.52259414);(211.242576,2.748199391);(221.1541549,2.748199391);(225.2582261,7.014976407);(235.169805,2.748199391);(239.2738761,4.976577224);(249.185455,2.748199391);(263.2011051,2.748199391);(277.2167552,2.748199391);(291.2324052,2.748199391);(305.2480553,2.748199391);(349.3106556,14.15969874)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,10.1163826);(43.05477522,7.084909053);(53.03912516,2.595278959);(55.05477522,4.354020074);(57.07042529,3.291506049);(69.07042529,3.250726724);(71.08607535,1.916156551);(83.08607535,2.684634771);(111.1173755,1.816472227);(127.1486756,2.957542785);(137.0602545,2.255130397);(139.1486756,1.816472227);(141.1643257,2.957542785);(155.1799757,2.957542785);(169.1956258,2.957542785);(183.2112759,2.957542785);(197.2269259,2.957542785);(209.2269259,1.816472227);(211.242576,2.957542785);(221.1541549,2.957542785);(221.2269259,2.439247776);(223.242576,3.201312984);(225.2582261,5.786217423);(235.169805,2.957542785);(239.2738761,2.345638821);(249.185455,2.957542785);(263.2011051,2.957542785);(277.2167552,2.957542785);(291.2324052,2.957542785);(305.2480553,2.957542785);(331.3000909,1.823822153)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(41.00273965,0.3378231024);(109.0289544,0.1663383535);(123.0446045,0.1118102332);(127.1486756,0.0863976981);(137.0602545,0.0863976981);(141.1643257,0.0863976981);(151.0759046,0.0863976981);(155.1799757,0.0863976981);(165.0915547,0.0863976981);(169.1956258,0.0863976981);(179.1072047,0.0863976981);(183.2112759,0.0863976981);(193.1228548,0.0863976981);(197.2269259,0.0863976981);(207.1385048,0.0863976981);(211.242576,0.0863976981);(221.1541549,0.0863976981);(235.169805,0.0863976981);(249.185455,0.0863976981);(263.2011051,0.0863976981);(273.2582261,0.0928174632);(275.2738761,0.180110639);(277.2167552,0.0863976981);(277.2895262,0.4573372465);(305.2844408,0.2878287388);(315.2687907,0.1050001347);(317.2844408,0.1464048578);(319.2637054,0.3064117645);(329.2844408,0.7743554012);(331.2637054,0.2045296684);(347.2950055,95.27407383)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(109.0289544,0.499221057);(123.0446045,0.587466955);(137.0602545,0.4148225542);(141.1643257,0.4148225542);(151.0759046,0.4148225542);(155.1799757,0.4148225542);(165.0915547,0.4148225542);(169.1956258,0.4148225542);(179.1072047,0.4148225542);(183.2112759,0.4148225542);(193.1228548,0.4148225542);(207.1385048,0.4148225542);(211.242576,0.4148225542);(221.1541549,0.4148225542);(235.169805,0.4148225542);(249.185455,0.4148225542);(263.2011051,0.4148225542);(273.2582261,0.7591543212);(275.2738761,0.4810743195);(277.2895262,0.9590825445);(301.2531407,0.6088014753);(303.2687907,0.7295787104);(303.2687907,0.7255406046);(305.2844408,2.868237261);(315.2687907,1.059161386);(317.2480553,0.6141085159);(317.2844408,0.6303637779);(319.2637054,1.146388275);(329.2844408,1.771214837);(331.2637054,0.5911317019);(347.2950055,79.74713595)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,4.205360488);(41.03912516,2.592550767);(69.07042529,2.592550767);(109.0289544,4.022739096);(123.0446045,3.78317664);(127.1486756,2.476018136);(137.0602545,2.476018136);(141.1643257,2.476018136);(151.0759046,2.476018136);(155.1799757,2.476018136);(165.0915547,2.476018136);(169.1956258,2.476018136);(179.1072047,2.476018136);(183.2112759,2.476018136);(197.2269259,2.476018136);(207.1385048,2.476018136);(211.242576,2.476018136);(221.1541549,2.476018136);(223.242576,2.686339149);(235.169805,2.476018136);(249.185455,2.476018136);(273.2582261,5.818473369);(277.2895262,3.788960037);(301.2531407,2.508210964);(303.2687907,2.536201552);(305.2844408,6.170256404);(315.2687907,4.425948163);(317.2844408,2.631088807);(329.2844408,3.421080496);(331.2637054,7.02623869);(347.2950055,4.650552566)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(347.29555,100.0);(347.29555,100.0);(347.29555,100.0);(347.29555,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(109.0295,1.36);(109.0295,1.36);(109.0295,1.36);(123.04515,6.83);(123.04515,6.83);(123.04515,6.83);(123.04515,6.83);(305.28499,1.83);(305.28499,1.83);(319.30064,1.97);(329.28499,1.27);(345.2799,1.75);(347.29555,100.0);(347.29555,100.0);(347.29555,100.0);(347.29555,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,43.09);(57.03459,9.0);(65.00329,9.08);(65.03967,7.68);(65.03967,7.68);(67.05532,12.49);(67.05532,12.49);(68.9982,11.08);(81.03459,10.81);(81.03459,10.81);(93.03459,9.54);(93.03459,9.54);(109.0295,16.9);(109.0295,16.9);(109.0295,16.9);(109.06589,10.55);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(123.04515,100.0);(135.04515,26.63);(135.04515,26.63);(135.04515,26.63);(137.0608,31.36);(137.0608,31.36);(137.0608,31.36);(143.10775,10.17);(143.10775,10.17);(151.07645,9.98);(151.07645,9.98);(191.10775,8.5);(207.13905,10.21);(223.24312,14.83);(235.17035,8.13);(249.186,7.61);(261.186,8.98);(263.20165,10.28);(275.20165,10.04);(289.2173,14.9);(291.23295,13.71);(303.23295,9.75);(305.28499,15.6);(305.28499,15.6);(329.28499,25.65);(331.26425,8.84);(331.26425,8.84);(347.29555,21.37);(347.29555,21.37);(347.29555,21.37);(347.29555,21.37)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.05423,1.23);(55.05423,2.22);(55.05423,2.22);(57.06988,1.14);(67.05423,1.37);(79.05423,1.96);(79.05423,1.96);(81.06988,2.67);(81.06988,2.67);(93.06988,1.37);(95.08553,1.4);(107.08553,1.32);(123.04406,1.9);(123.04406,1.9);(123.04406,1.9);(123.04406,1.9);(125.05971,1.24);(125.05971,1.24);(125.05971,1.24);(125.05971,1.24);(207.13796,1.65);(225.25768,1.15);(233.22638,1.21);(235.16926,1.75);(235.24203,1.38);(237.25768,2.68);(239.27333,4.74);(249.18491,1.5);(251.20056,1.4);(263.20056,1.66);(265.21621,1.14);(277.21621,1.24);(291.23186,1.15);(331.29954,3.93);(349.31011,100.0);(349.31011,100.0);(349.31011,100.0);(349.31011,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.03858,8.02);(43.05423,11.0);(55.05423,17.29);(55.05423,17.29);(57.06988,14.28);(67.05423,13.07);(69.06988,10.54);(79.05423,9.0);(79.05423,9.0);(81.06988,15.23);(81.06988,15.23);(93.06988,12.08);(95.08553,19.03);(107.04914,11.58);(109.10118,10.38);(111.04406,11.18);(111.04406,11.18);(111.04406,11.18);(121.06479,8.29);(123.04406,8.68);(123.04406,8.68);(123.04406,8.68);(123.04406,8.68);(123.11683,13.25);(127.14813,7.37);(137.05971,18.4);(137.05971,18.4);(137.05971,18.4);(137.13248,8.94);(209.22638,7.66);(225.25768,18.78);(235.24203,15.33);(239.27333,7.75);(249.18491,7.94);(277.21621,8.63);(277.28898,7.43);(291.23186,11.94);(305.24751,7.65);(331.29954,40.87);(349.31011,100.0);(349.31011,100.0);(349.31011,100.0);(349.31011,100.0)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03858,35.03);(43.05423,100.0);(55.01784,9.82);(55.05423,96.41);(55.05423,96.41);(57.06988,40.37);(65.03858,7.37);(67.05423,46.35);(69.06988,23.16);(71.08553,7.47);(79.05423,55.51);(79.05423,55.51);(81.03349,9.01);(81.06988,38.42);(81.06988,38.42);(83.08553,10.89);(83.08553,10.89);(93.06988,42.3);(95.08553,31.18);(107.04914,17.41);(107.08553,9.02);(123.04406,14.54);(123.04406,14.54);(123.04406,14.54);(123.04406,14.54);(123.08044,23.25);(135.08044,29.32);(137.05971,10.21);(137.05971,10.21);(137.05971,10.21);(139.07536,8.18);(139.07536,8.18);(139.07536,8.18);(149.09609,7.3);(151.07536,14.82);(151.07536,14.82);(151.07536,14.82);(151.07536,14.82);(153.09101,8.07);(153.09101,8.07);(153.09101,8.07);(153.09101,8.07);(165.16378,8.63);(209.22638,7.57);(273.25768,7.6);(303.26824,13.16);(303.26824,13.16);(349.31011,8.9);(349.31011,8.9);(349.31011,8.9);(349.31011,8.9)

Food Sources

No food source information available

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-Heptadecylresorcinol		5-Heptadecylresorcinol	human	plasma	unchanged	5h-8h	200-500 nmol/L	Not Available	C₂₃H₄₀O₂	348.302830528		Publications

Inter-Individual Variations in Metabolism

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

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Showing entry for 5-Heptadecylresorcinol