PhytoHub: Showing entry for Phytanic acid

Phytanic acid

Identification

PhytoHub ID

PHUB000920

Name

Phytanic acid

Systematic Name

Not Available

Synonyms

Phytanoic acid

CAS Number

Not Available

Average Mass

312.538

Monoisotopic Mass

312.302830528

Chemical Formula

C₂₀H₄₀O₂

IUPAC Name

(7R,11R)-3,7,11,15-tetramethylhexadecanoic acid

InChI Key

RLCKHJSFHOZMDR-PWCSWUJKSA-N

InChI Identifier

InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19?/m1/s1

SMILES

CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)CC(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 8.17e-05 g/l
LogS (ALOGPS): -6.58
LogP (ALOGPS): 7.28
Hydrogen Acceptors: 2
Hydrogen Donors: 1
Rotatable Bond Count: 14
Polar Surface Area: 37.3
Refractivity: 95.27799999999998
Polarizability: 40.72506891603784
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): Not Available
pKa (strongest acidic): 5.040832283720321
Number of Rings: 0
Rule of Five: No
Bioavailability: No
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 468706
Chemistry Dashboard: DTXSID50332848
PeakForestCompound: 000706

Taxonomy as Metabolite

Family: Terpenoid metabolites
Class: Diterpenoid metabolites
Sub-class: Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food Phytochemical	Family	Class	Sub-class
Phytol	Terpenoids	Diterpenoids	Not Available	Show Food Phytochemical

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Prenol lipids
Super-class: Lipids and lipid-like molecules
Sub-class: Diterpenoids
Direct Parent Name: Acyclic diterpenoids
Alternative Parent Names: ["Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Long-chain fatty acids", "Methyl-branched fatty acids", "Monocarboxylic acids and derivatives", "Organic oxides"]
External Descriptor Annotations: ["Acyclic diterpenoids"]
Substituent Names: ["Acyclic diterpenoid", "Aliphatic acyclic compound", "Branched fatty acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Fatty acid", "Fatty acyl", "Hydrocarbon derivative", "Long-chain fatty acid", "Methyl-branched fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,5.305305);(86.0,0.500501);(87.0,0.600601);(88.0,0.700701);(89.0,2.602603);(90.0,0.4004);(91.0,0.900901);(92.0,0.1001);(93.0,2.802803);(94.0,0.500501);(95.0,6.206206);(96.0,0.900901);(97.0,6.806807);(98.0,2.302302);(99.0,4.404404);(100.0,0.500501);(101.0,1.401401);(102.0,0.3003);(103.0,0.700701);(105.0,1.301301);(106.0,0.1001);(107.0,1.501502);(108.0,0.1001);(109.0,2.602603);(110.0,0.500501);(111.0,4.504505);(112.0,1.101101);(113.0,1.201201);(114.0,0.1001);(115.0,1.201201);(116.0,5.305305);(117.0,100.0);(118.0,9.70971);(119.0,4.404404);(120.0,0.2002);(121.0,1.001001);(122.0,0.1001);(123.0,1.301301);(124.0,0.3003);(125.0,1.301301);(126.0,0.4004);(127.0,0.800801);(128.0,0.2002);(129.0,4.404404);(130.0,0.600601);(131.0,1.301301);(132.0,31.131131);(133.0,11.411411);(134.0,2.102102);(135.0,1.101101);(136.0,0.1001);(137.0,0.3003);(138.0,0.1001);(139.0,1.101101);(140.0,0.3003);(141.0,0.2002);(142.0,0.2002);(143.0,39.83984);(144.0,5.005005);(145.0,7.707708);(146.0,0.800801);(147.0,0.3003);(149.0,0.600601);(150.0,0.1001);(151.0,0.2002);(152.0,0.1001);(153.0,0.3003);(154.0,0.1001);(155.0,0.3003);(156.0,0.1001);(157.0,0.700701);(158.0,0.1001);(159.0,59.159159);(160.0,8.208208);(161.0,2.702703);(162.0,0.2002);(163.0,0.3003);(165.0,0.1001);(167.0,0.2002);(169.0,0.2002);(171.0,0.4004);(173.0,0.500501);(181.0,0.1001);(185.0,0.700701);(186.0,0.1001);(187.0,0.3003);(188.0,0.2002);(191.0,0.1001);(199.0,0.2002);(201.0,2.402402);(202.0,0.4004);(203.0,0.1001);(209.0,0.1001);(213.0,0.500501);(227.0,0.1001);(229.0,3.303303);(230.0,0.600601);(231.0,0.1001);(241.0,0.1001);(271.0,0.700701);(272.0,0.1001);(299.0,0.1001);(341.0,0.1001);(368.0,0.4004);(369.0,6.406406);(370.0,3.103103);(371.0,0.900901);(372.0,0.1001);(384.0,0.3003);(385.0,0.1001)
GC-MS	GC-EI-TOF	positive	Not Available	View Spectrum	(85.0,5.305305);(86.0,0.500501);(87.0,0.600601);(88.0,0.700701);(89.0,2.602603);(90.0,0.4004);(91.0,0.900901);(92.0,0.1001);(93.0,2.802803);(94.0,0.500501);(95.0,6.206206);(96.0,0.900901);(97.0,6.806807);(98.0,2.302302);(99.0,4.404404);(100.0,0.500501);(101.0,1.401401);(102.0,0.3003);(103.0,0.700701);(105.0,1.301301);(106.0,0.1001);(107.0,1.501502);(108.0,0.1001);(109.0,2.602603);(110.0,0.500501);(111.0,4.504505);(112.0,1.101101);(113.0,1.201201);(114.0,0.1001);(115.0,1.201201);(116.0,5.305305);(117.0,100.0);(118.0,9.70971);(119.0,4.404404);(120.0,0.2002);(121.0,1.001001);(122.0,0.1001);(123.0,1.301301);(124.0,0.3003);(125.0,1.301301);(126.0,0.4004);(127.0,0.800801);(128.0,0.2002);(129.0,4.404404);(130.0,0.600601);(131.0,1.301301);(132.0,31.131131);(133.0,11.411411);(134.0,2.102102);(135.0,1.101101);(136.0,0.1001);(137.0,0.3003);(138.0,0.1001);(139.0,1.101101);(140.0,0.3003);(141.0,0.2002);(142.0,0.2002);(143.0,39.83984);(144.0,5.005005);(145.0,7.707708);(146.0,0.800801);(147.0,0.3003);(149.0,0.600601);(150.0,0.1001);(151.0,0.2002);(152.0,0.1001);(153.0,0.3003);(154.0,0.1001);(155.0,0.3003);(156.0,0.1001);(157.0,0.700701);(158.0,0.1001);(159.0,59.159159);(160.0,8.208208);(161.0,2.702703);(162.0,0.2002);(163.0,0.3003);(165.0,0.1001);(167.0,0.2002);(169.0,0.2002);(171.0,0.4004);(173.0,0.500501);(181.0,0.1001);(185.0,0.700701);(186.0,0.1001);(187.0,0.3003);(188.0,0.2002);(191.0,0.1001);(199.0,0.2002);(201.0,2.402402);(202.0,0.4004);(203.0,0.1001);(209.0,0.1001);(213.0,0.500501);(227.0,0.1001);(229.0,3.303303);(230.0,0.600601);(231.0,0.1001);(241.0,0.1001);(271.0,0.700701);(272.0,0.1001);(299.0,0.1001);(341.0,0.1001);(368.0,0.4004);(369.0,6.406406);(370.0,3.103103);(371.0,0.900901);(372.0,0.1001);(384.0,0.3003);(385.0,0.1001)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.03857442,4.104669921);(43.05422362,7.809663307);(44.99710422,9.95616222);(57.06987282,3.122038612);(69.06987282,3.317793744);(71.08552202,2.325319897);(83.08552202,1.890827079);(85.10117122,2.282438738);(87.04405182,1.850719);(111.1168204,2.194232224);(113.1324696,2.894251131);(127.1481188,2.54123593);(141.163768,2.515041742);(155.1794172,3.037236528);(157.1222978,2.398940768);(181.1950664,2.905255022);(183.2107156,5.782211013);(185.1535962,2.463338434);(197.2263648,2.390551324);(199.1692454,1.879669393);(211.242014,2.363656792);(223.242014,2.610771388);(225.2576632,3.440090114);(241.216193,2.354510292);(251.2733124,1.892136054);(253.2889616,3.488595874);(255.2318422,2.328150815);(266.2967862,1.920092269);(267.3046108,1.96350041);(269.2474914,2.808769005);(297.2787898,7.16813096)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(41.03857442,1.038130144);(43.05422362,2.36613439);(57.06987282,1.201590256);(71.08552202,1.438546937);(73.04679982,5.42748844);(75.02606472,2.489125738);(85.10117122,1.434509633);(89.04171392,4.377503602);(91.05736312,1.241910745);(111.1168204,0.9834854757);(113.1324696,1.915419177);(127.1481188,1.139017375);(141.163768,1.127276774);(155.1794172,1.361331758);(183.2107156,2.244219667);(187.114874,1.045042029);(197.2263648,1.071478433);(211.242014,1.059423929);(225.2576632,1.065105403);(243.1774708,1.000215502);(253.2889616,1.417005685);(257.19312,0.9893461271);(267.3046108,1.461736049);(271.2087692,1.193978802);(295.2995249,1.182771105);(299.2400676,0.9443692639);(313.2557168,0.9398638752);(327.271366,0.929262608);(341.2870152,1.120989344);(369.3183136,4.151770976);(370.321106,1.263804358)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(41.03857442,1.211021455);(43.05422362,2.761292575);(44.99710422,5.574636835);(57.06987282,1.653308864);(69.06987282,1.757868386);(71.08552202,1.386328986);(83.08552202,0.9886377983);(85.10117122,1.67341441);(87.04405182,1.375014161);(111.1168204,1.147276205);(113.1324696,1.639372941);(127.1481188,1.328710553);(141.163768,1.315014661);(155.1794172,1.588049413);(157.1222978,1.25451536);(181.1950664,1.518981366);(183.2107156,3.023231101);(185.1535962,1.287981071);(197.2263648,1.249923604);(199.1692454,0.9828822139);(211.242014,1.23586153);(223.242014,1.365067861);(225.2576632,1.798685429);(241.216193,1.231079191);(251.2733124,0.9893222086);(253.2889616,1.824047149);(255.2318422,1.217296876);(266.2967862,1.003939395);(267.3046108,1.026635774);(269.2474914,1.46859289);(297.2787898,3.747928771)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(57.07042529,1.70483598);(71.08607535,1.607528466);(85.10172542,0.8578215802);(101.0602545,0.8001664846);(111.1173755,0.8136954273);(113.1330255,1.017411058);(127.1486756,1.598798853);(141.1643257,1.506992722);(155.1799757,0.8837972903);(181.1956258,0.9017571578);(183.2112759,1.013825576);(195.2112759,0.8187358828);(197.2269259,1.47080092);(209.2269259,0.8836574667);(211.242576,1.566425695);(223.242576,0.8232726651);(225.2582261,1.075844679);(241.2167552,0.7310485309);(251.2374906,0.9419878132);(251.2738761,2.269348277);(253.2531407,1.037138046);(253.2895262,5.714720269);(265.2895262,1.063039924);(267.3051762,11.71043031);(269.2480553,0.9476795383);(269.3208263,1.566105798);(271.2637054,1.415245649);(277.2895262,2.865229853);(295.3000909,20.22087098);(297.2793554,0.7819910953);(313.3106556,29.38979601)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,1.453602928);(55.05477522,1.590705682);(57.07042529,6.057320256);(69.07042529,3.000610889);(71.08607535,5.16441295);(83.08607535,1.974459158);(85.10172542,2.07860313);(101.0602545,1.122597275);(111.1173755,2.950451753);(113.1330255,1.703007325);(125.1330255,3.229753572);(127.1486756,4.730761784);(139.1486756,3.183068212);(141.1643257,3.353040372);(153.1643257,2.169714682);(155.1799757,1.985701872);(181.1956258,3.183039428);(183.2112759,1.416570921);(195.2112759,4.023391227);(197.2269259,3.428243131);(209.2269259,2.762245928);(211.242576,2.572873049);(223.242576,1.772061936);(225.2582261,1.929619076);(251.2738761,2.840047192);(253.2895262,5.277268937);(265.2895262,1.17601393);(267.3051762,13.69995733);(269.3208263,2.971001479);(295.3000909,3.810221792);(313.3106556,3.389632801)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03912516,5.078316946);(53.03912516,2.129511276);(55.05477522,6.770514969);(57.07042529,10.87376805);(69.07042529,7.763690096);(71.08607535,7.844336129);(83.08607535,2.378568306);(97.10172542,3.906343055);(109.1017254,1.2689148);(111.1173755,4.86863333);(113.1330255,2.338637898);(123.1173755,1.241821459);(125.1330255,4.55883294);(127.1486756,3.606234534);(139.1486756,3.386406187);(141.1643257,2.530734579);(153.1643257,1.576974042);(155.1799757,1.265741088);(165.1643257,1.149154042);(167.1799757,2.033401222);(179.1799757,1.214290415);(181.1956258,3.886428452);(193.1956258,1.241821459);(195.2112759,4.774700313);(197.2269259,1.644497762);(209.2269259,3.757000186);(211.242576,1.382256684);(225.2582261,1.230724081);(265.2895262,1.260187541);(269.3208263,1.340175174);(297.2793554,1.697382988)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(17.00273965,0.1912809402);(44.99765427,0.1990467753);(57.07042529,0.1040599409);(59.01330434,0.7938426737);(71.08607535,0.0922051073);(87.04460446,0.0872066785);(101.0602545,0.0603962382);(111.1173755,0.0581271093);(113.1330255,0.1259829776);(127.1486756,0.1035207216);(141.1643257,0.10571984);(157.1228548,0.0685771941);(171.1385048,0.0603078501);(181.1956258,0.0585505133);(183.2112759,0.1399646625);(185.1541549,0.0513252412);(197.2269259,0.119892439);(211.242576,0.10571984);(223.242576,0.0528407888);(225.2582261,0.0781640621);(227.2011051,0.0685771941);(241.2167552,0.0603962382);(251.2738761,0.5664786362);(263.2738761,0.3601100852);(265.2895262,1.095958109);(267.2324052,0.0584890255);(267.3051762,32.85203409);(269.2480553,0.1450560383);(293.2844408,3.045732328);(295.2637054,0.2520909302);(311.2950055,58.83834573)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(17.00273965,0.297353789);(41.00273965,0.397755739);(44.99765427,1.440593771);(55.05477522,0.2353957834);(57.07042529,0.5002766597);(59.01330434,5.002923175);(71.08607535,0.4139730462);(101.0602545,0.2189519269);(113.1330255,0.3421924615);(125.1330255,0.2317445119);(127.1486756,0.4957734595);(139.1486756,0.2796899862);(141.1643257,0.4807197147);(183.2112759,0.3990482351);(195.2112759,0.3208416604);(197.2269259,0.5486017445);(209.2269259,0.2796899862);(211.242576,0.4807197147);(223.242576,0.3804871464);(225.2582261,0.4349194643);(241.2167552,0.2189519269);(251.2738761,1.226584175);(263.2738761,0.9851473772);(265.2895262,2.6787049);(267.2324052,0.2409873177);(267.3051762,37.42891284);(269.2480553,0.4222828325);(275.2738761,0.2800216492);(293.2844408,5.084118484);(295.2637054,0.525907446);(311.2950055,37.72672907)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00273965,5.471123267);(43.01838972,1.580643243);(44.99765427,2.373383618);(55.05477522,2.934325979);(57.07042529,3.471539406);(59.01330434,19.23744327);(61.0289544,1.358255131);(69.07042529,1.745793169);(71.08607535,1.296183968);(83.08607535,1.264749435);(111.1173755,1.87928063);(113.1330255,1.581363685);(125.1330255,2.411901439);(127.1486756,2.585572444);(139.1486756,2.114808706);(141.1643257,1.641294609);(181.1956258,2.168525974);(183.2112759,2.042989947);(195.2112759,3.161833318);(197.2269259,2.241203807);(209.2269259,2.114808706);(211.242576,1.641294609);(249.2582261,3.410261917);(251.2738761,9.191404854);(263.2738761,3.312296006);(265.2895262,2.310428031);(267.3051762,4.686194943);(277.2531407,3.440512794);(293.2844408,2.898743392);(295.2637054,3.117608946);(311.2950055,1.314230754)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(311.29555,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(59.01385,8.1);(265.29007,5.42);(267.30572,12.82);(293.28499,12.07);(311.29555,100.0)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(41.00329,87.15);(44.9982,29.17);(59.01385,100.0);(71.08662,6.28);(71.08662,6.28);(83.05024,6.46);(97.06589,8.27);(127.14922,12.32);(127.14922,12.32);(137.13357,7.4);(151.14922,13.61);(179.18052,12.96);(193.19617,9.63);(195.21182,13.64);(197.22747,10.87);(207.21182,13.54);(209.22747,10.56);(211.24312,15.56);(225.186,10.11);(227.20165,7.36);(239.20165,15.38);(239.20165,15.38);(241.2173,6.86);(249.25877,6.89);(251.27442,11.88);(251.27442,11.88);(253.2173,14.02);(255.23295,7.17);(265.29007,16.85);(267.30572,15.25);(293.28499,27.73);(295.26425,61.94);(295.26425,61.94);(295.26425,61.94);(295.26425,61.94);(309.2799,10.01);(311.29555,77.21)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(43.05423,3.53);(55.05423,3.7);(55.05423,3.7);(57.06988,5.53);(57.06988,5.53);(69.06988,8.34);(69.06988,8.34);(71.08553,12.36);(71.08553,12.36);(83.08553,4.83);(83.08553,4.83);(85.10118,11.42);(85.10118,11.42);(97.10118,3.08);(97.10118,3.08);(97.10118,3.08);(111.11683,9.96);(111.11683,9.96);(113.13248,4.67);(113.13248,4.67);(115.07536,3.33);(117.09101,3.5);(125.13248,5.71);(125.13248,5.71);(127.14813,3.48);(127.14813,3.48);(139.14813,3.46);(139.14813,3.46);(141.16378,6.41);(141.16378,6.41);(181.19508,3.52);(183.21073,4.56);(197.22638,7.83);(197.22638,7.83);(211.24203,5.81);(239.23694,8.33);(253.28898,3.43);(255.23186,3.41);(257.24751,4.91);(267.30463,11.4);(277.28898,5.45);(295.29954,29.11);(313.31011,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(41.03858,17.5);(43.05423,22.98);(55.05423,36.32);(55.05423,36.32);(57.06988,39.38);(57.06988,39.38);(69.06988,45.22);(69.06988,45.22);(71.08553,74.15);(71.08553,74.15);(83.08553,36.08);(83.08553,36.08);(85.10118,100.0);(85.10118,100.0);(95.08553,18.05);(95.08553,18.05);(95.08553,18.05);(97.10118,32.44);(97.10118,32.44);(97.10118,32.44);(99.11683,20.05);(99.11683,20.05);(109.10118,20.72);(109.10118,20.72);(111.11683,84.09);(111.11683,84.09);(113.13248,30.7);(113.13248,30.7);(125.13248,45.16);(125.13248,45.16);(127.14813,20.97);(127.14813,20.97);(137.13248,11.28);(137.13248,11.28);(139.14813,38.54);(139.14813,38.54);(141.16378,15.71);(141.16378,15.71);(151.14813,13.02);(153.16378,24.97);(179.17943,13.03);(181.19508,28.27);(197.22638,11.92);(197.22638,11.92);(223.24203,12.12);(253.28898,12.73);(267.30463,32.33);(277.28898,30.98);(295.29954,50.01);(313.31011,22.13)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(41.03858,47.17);(43.05423,51.75);(55.05423,100.0);(55.05423,100.0);(57.06988,83.42);(57.06988,83.42);(69.06988,57.46);(69.06988,57.46);(71.08553,64.88);(71.08553,64.88);(81.06988,27.34);(81.06988,27.34);(83.08553,47.32);(83.08553,47.32);(85.10118,28.56);(85.10118,28.56);(95.08553,39.32);(95.08553,39.32);(95.08553,39.32);(97.10118,18.92);(97.10118,18.92);(97.10118,18.92);(109.10118,20.32);(109.10118,20.32);(111.11683,22.09);(111.11683,22.09)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food Phytochemical	Food Source	Food Source Group
Phytol	Asparagus	Vegetables, Other vegetables	Publications	Show
Phytol	Broad bean	Pulses and beans	Publications	Show
Phytol	Lettuce	Vegetables, Leaf vegetables	Publications	Show
Phytol	Olive oil	Fats and oils	Publications	Show
Phytol	Rapeseed oil	Fats and oils	Publications	Show
Phytol	Tea	Teas and herbal teas	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
	Phytol		Phytanic acid	cow human mouse rabbit rat sheep	blood, plasma	Not Available	Not Available	Not Available	Not Available	C₂₀H₄₀O₂	312.302830528		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

Back

Showing entry for Phytanic acid