metabolite

Showing entry for Farnesoic acid

Identification

PhytoHub ID
PHUB000942
Name
Farnesoic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
236.355
Monoisotopic Mass
236.177630013
Chemical Formula
C15H24O2
IUPAC Name
3,7,11-trimethyldodeca-2,6,10-trienoic acid
InChI Key
WJHFZYAELPOJIV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)
SMILES
CC(C)=CCCC(C)=CCCC(C)=CC(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.12e-02 g/l
LogS (ALOGPS)
-3.76
LogP (ALOGPS)
4.68
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
7
Polar Surface Area
37.3
Refractivity
74.8521
Polarizability
28.885238607528283
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.921709973191047
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Sesquiterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
FarnesolTerpenoidsSesquiterpenoidsNot AvailableShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Sesquiterpenoids
Direct Parent Name
Sesquiterpenoids
Alternative Parent Names
["Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Medium-chain fatty acids", "Methyl-branched fatty acids", "Monocarboxylic acids and derivatives", "Organic oxides", "Unsaturated fatty acids"]
External Descriptor Annotations
["alpha,beta-unsaturated monocarboxylic acid", "methyl-branched fatty acid", "trienoic fatty acid"]
Substituent Names
["Aliphatic acyclic compound", "Branched fatty acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Farsesane sesquiterpenoid", "Fatty acid", "Fatty acyl", "Hydrocarbon derivative", "Medium-chain fatty acid", "Methyl-branched fatty acid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Sesquiterpenoid", "Unsaturated fatty acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(39.02292522,2.880682148);(41.03857442,7.510689968);(43.05422362,3.310529315);(44.99710422,3.284514345);(53.03857442,1.863173747);(55.05422362,3.522634675);(67.05422362,5.247061924);(69.06987282,4.353937404);(83.08552202,1.675636214);(85.02840262,1.889974995);(99.04405182,6.510244262);(107.085522,2.461719964);(109.1011712,5.468713947);(111.1168204,2.261490681);(119.085522,1.652694374);(121.1011712,3.051190741);(123.1168204,4.196364931);(125.059701,2.801397052);(127.0753502,2.28436231);(137.1324696,2.444111304);(153.0909994,2.078785483);(167.1066486,1.887573474);(177.163768,5.656449532);(190.1715926,2.839490849);(191.1794172,2.315783566);(192.1872418,1.882168359);(193.1222978,2.014673087);(218.1665067,1.708147944);(219.1743313,3.133363189);(220.1457716,1.863424287);(221.1535962,5.949015928)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(41.03857442,1.797117334);(43.05422362,1.058944243);(44.99710422,2.25789007);(53.03857442,1.370158216);(55.05422362,2.377182418);(67.05422362,3.19302776);(69.06987282,3.330787652);(83.08552202,0.9743821364);(85.02840262,1.669342831);(99.04405182,3.786119715);(107.085522,1.504766903);(109.1011712,3.362418833);(111.1168204,1.003494986);(119.085522,0.952359988);(121.1011712,1.768573498);(123.1168204,2.44785744);(125.059701,1.621845185);(127.0753502,1.340960337);(135.1168204,1.089925418);(137.1324696,1.81100187);(153.0909994,1.26113302);(167.1066486,1.117219751);(177.163768,3.27200351);(190.1715926,1.642726531);(191.1794172,1.339746915);(192.1872418,1.088888136);(193.1222978,1.165545905);(218.1665067,1.359482902);(219.1743313,1.09922794);(220.1457716,1.078044156);(221.1535962,3.442083358)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(41.03857442,1.797117334);(43.05422362,1.058944243);(44.99710422,2.25789007);(53.03857442,1.370158216);(55.05422362,2.377182418);(67.05422362,3.19302776);(69.06987282,3.330787652);(83.08552202,0.9743821364);(85.02840262,1.669342831);(99.04405182,3.786119715);(107.085522,1.504766903);(109.1011712,3.362418833);(111.1168204,1.003494986);(119.085522,0.952359988);(121.1011712,1.768573498);(123.1168204,2.44785744);(125.059701,1.621845185);(127.0753502,1.340960337);(135.1168204,1.089925418);(137.1324696,1.81100187);(153.0909994,1.26113302);(167.1066486,1.117219751);(177.163768,3.27200351);(190.1715926,1.642726531);(191.1794172,1.339746915);(192.1872418,1.088888136);(193.1222978,1.165545905);(218.1665067,1.359482902);(219.1743313,1.09922794);(220.1457716,1.078044156);(221.1535962,3.442083358)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(67.05477522,0.8167058669);(69.07042529,1.624431395);(83.08607535,0.8203839473);(107.0860754,1.223860021);(109.1017254,2.031291931);(111.1173755,1.588976357);(113.0602545,0.6552269905);(121.1017254,0.7282221245);(123.1173755,1.416086007);(125.0602545,0.7456195391);(127.0759046,0.6141640265);(133.1017254,0.6171244409);(135.1173755,1.190197858);(137.1330255,1.402404689);(149.1330255,0.7940688952);(151.1486756,0.8994721049);(167.1072047,0.6445489363);(175.1122901,1.086236565);(175.1486756,6.5383971);(177.1279402,0.8388552788);(177.1643257,9.178776134);(179.1435902,0.6748906124);(181.1228548,0.6385065164);(189.1643257,0.9692284522);(191.1799757,10.75826924);(193.1228548,2.195009314);(193.1956258,1.364521637);(195.1385048,2.250393895);(201.1643257,2.661465018);(219.1748904,18.03137555);(237.185455,25.00128956)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(41.03912516,1.102241259);(55.05477522,1.613651174);(57.07042529,1.211845643);(65.03912516,1.361888273);(67.05477522,3.92684273);(69.07042529,5.712732794);(81.07042529,2.462989942);(83.08607535,2.436243688);(91.05477522,1.149648869);(105.0704253,2.315061733);(107.0860754,3.74287857);(109.1017254,3.178296177);(111.1173755,1.34007918);(121.1017254,3.867900856);(123.1173755,4.664853536);(125.1330255,1.051428879);(133.1017254,2.899622951);(135.1173755,3.734251889);(137.1330255,2.369043);(147.1173755,1.016287706);(149.1330255,1.823832498);(151.1486756,1.46053058);(159.1173755,3.002179971);(175.1486756,9.349364699);(177.1643257,12.08523286);(189.1643257,0.9233966225);(191.1799757,11.70489323);(193.1956258,2.276695403);(201.1643257,0.9209660584);(219.1748904,3.008761384);(237.185455,2.286357841)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03912516,4.587530392);(51.0234751,4.620272576);(53.03912516,7.346800931);(55.05477522,4.051862048);(57.07042529,1.820760122);(65.03912516,1.424644399);(67.01838972,1.003495687);(67.05477522,12.60995427);(69.07042529,7.445309222);(81.07042529,2.997807841);(83.08607535,1.548414723);(85.0289544,1.667318705);(91.05477522,2.004689905);(93.07042529,3.004434434);(95.08607535,1.942139497);(105.0704253,2.676122824);(107.0860754,6.669273477);(109.1017254,3.281445915);(111.1173755,1.538963696);(119.0860754,1.775850273);(121.1017254,6.013603262);(123.1173755,3.574986818);(125.1330255,1.038186197);(133.1017254,2.114364959);(135.1173755,4.549382826);(137.1330255,1.394243167);(149.1330255,1.279907492);(151.1486756,1.39363038);(175.1486756,1.948837941);(189.1643257,1.298839353);(193.1956258,1.376926668)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,0.1892494042);(41.00273965,0.1404475173);(41.03912516,0.0628542014);(44.99765427,0.1974041555);(55.05477522,0.1042939393);(59.01330434,0.5248839118);(61.0289544,0.3151594897);(69.07042529,0.0906037172);(85.0289544,0.0837275628);(99.04460446,0.0622755999);(107.0860754,0.118955903);(109.1017254,0.2483960094);(111.1173755,0.2257055006);(123.1173755,0.1192995183);(125.0602545,0.0832476317);(127.0759046,0.0666634308);(149.1330255,0.0894556155);(151.1486756,0.052341409);(153.0915547,0.0745113089);(167.1072047,0.0597170761);(175.1486756,1.052963345);(177.1279402,0.0634106305);(187.1486756,0.3557900728);(189.1643257,1.083828704);(191.1072047,0.1782079352);(191.1799757,32.62421508);(193.1228548,0.2145188464);(195.1385048,0.2474226239);(217.1592403,3.012727457);(219.1385048,0.1926591218);(235.169805,58.06506328)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(17.00273965,0.2963705047);(41.00273965,0.6504795322);(44.99765427,1.437968588);(55.05477522,0.5164811639);(59.01330434,2.459590316);(61.0289544,0.5098237053);(67.05477522,0.2382313571);(69.07042529,0.4056594987);(99.04460446,0.2424785859);(107.0860754,0.2934799729);(109.1017254,0.4503783212);(111.1173755,0.6183294428);(121.1017254,0.3330791239);(123.1173755,0.5541478116);(125.0602545,0.2296773154);(135.1173755,0.2818298215);(149.1330255,0.5236305334);(151.1486756,0.2251340973);(167.1072047,0.2189451715);(175.1486756,1.346516763);(177.1279402,0.3704316095);(187.1486756,0.9775445677);(189.1643257,2.661498032);(191.1072047,0.4171707233);(191.1799757,38.11868342);(193.1228548,0.9811806069);(195.1385048,0.9043056117);(199.1486756,0.2811632824);(217.1592403,5.108261129);(219.1385048,0.4104790932);(235.169805,37.9370503)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,5.660469775);(43.01838972,1.529010207);(44.99765427,3.233840402);(55.05477522,4.747028428);(59.01330434,6.627183398);(61.0289544,1.806839095);(67.05477522,2.590366247);(69.07042529,1.707501857);(81.03403978,1.005702736);(81.07042529,1.541025906);(83.08607535,1.136038687);(107.0860754,3.048072761);(109.1017254,2.512673957);(111.1173755,1.710594421);(119.0860754,2.079891316);(121.1017254,4.455007154);(123.1173755,3.418724239);(135.1173755,2.81070213);(149.1330255,1.470696248);(151.1486756,1.433388345);(163.0759046,1.070267263);(173.1330255,4.068488763);(175.1486756,12.92490285);(187.1486756,3.053029312);(189.1643257,2.783692974);(191.1799757,7.024445692);(201.1279402,2.481197292);(203.1072047,1.22849975);(217.1592403,4.903024395);(219.1385048,3.808101601);(235.169805,2.129592801)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(67.05423,18.78);(67.05423,18.78);(69.06988,12.79);(69.06988,12.79);(79.05423,11.96);(79.05423,11.96);(81.06988,40.17);(81.06988,40.17);(83.08553,12.53);(93.06988,7.67);(93.06988,7.67);(93.06988,7.67);(95.08553,9.65);(95.08553,9.65);(95.08553,9.65);(105.06988,15.11);(105.06988,15.11);(107.08553,42.64);(107.08553,42.64);(109.10118,21.86);(109.10118,21.86);(111.11683,8.72);(113.05971,11.82);(119.08553,23.03);(119.08553,23.03);(119.08553,23.03);(121.10118,18.11);(121.10118,18.11);(123.11683,31.61);(133.10118,27.76);(133.10118,27.76);(133.10118,27.76);(135.11683,29.01);(135.11683,29.01);(137.13248,7.65);(147.11683,9.12);(149.13248,35.11);(181.12231,10.87);(191.17943,34.45);(195.13796,8.74);(201.16378,8.8);(219.17434,42.11);(237.18491,100.0)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(55.05423,14.12);(55.05423,14.12);(65.03858,9.72);(65.03858,9.72);(67.05423,23.24);(67.05423,23.24);(69.06988,16.81);(69.06988,16.81);(79.05423,28.98);(79.05423,28.98);(81.06988,55.5);(81.06988,55.5);(83.08553,23.24);(91.05423,22.79);(91.05423,22.79);(91.05423,22.79);(93.06988,21.76);(93.06988,21.76);(93.06988,21.76);(95.08553,20.57);(95.08553,20.57);(95.08553,20.57);(97.06479,8.94);(105.06988,100.0);(105.06988,100.0);(107.08553,50.02);(107.08553,50.02);(109.10118,36.45);(109.10118,36.45);(111.11683,9.83);(119.08553,19.62);(119.08553,19.62);(119.08553,19.62);(121.10118,25.15);(121.10118,25.15);(133.10118,21.22);(133.10118,21.22);(133.10118,21.22);(135.11683,10.89);(135.11683,10.89);(147.11683,28.75);(149.13248,16.45)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03858,52.99);(43.05423,26.08);(55.05423,52.27);(55.05423,52.27);(65.03858,36.74);(65.03858,36.74);(67.05423,82.59);(67.05423,82.59);(69.06988,57.48);(69.06988,57.48);(79.05423,75.07);(79.05423,75.07);(81.06988,100.0);(81.06988,100.0);(83.08553,37.07);(91.05423,83.08);(91.05423,83.08);(91.05423,83.08);(93.06988,45.06);(93.06988,45.06);(93.06988,45.06);(95.08553,25.94);(95.08553,25.94);(95.08553,25.94);(105.03349,18.27);(105.06988,83.85);(105.06988,83.85);(107.08553,56.97);(107.08553,56.97);(109.10118,17.56);(109.10118,17.56);(119.08553,29.86);(119.08553,29.86);(119.08553,29.86);(121.10118,20.06);(121.10118,20.06);(131.08553,18.49);(131.08553,18.49);(131.08553,18.49);(133.10118,23.62);(133.10118,23.62);(133.10118,23.62);(147.11683,23.16)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(217.15979,11.88);(235.17035,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(59.01385,14.24);(107.08662,7.98);(107.08662,7.98);(121.10227,7.65);(123.11792,14.52);(135.11792,4.37);(135.11792,4.37);(175.14922,8.54);(175.14922,8.54);(187.14922,10.51);(189.16487,29.53);(191.18052,41.13);(199.14922,14.58);(217.15979,15.8);(233.1547,9.98);(235.17035,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,9.84);(44.9982,9.71);(65.03967,48.91);(65.03967,48.91);(67.05532,8.05);(67.05532,8.05);(79.05532,40.19);(81.07097,32.24);(95.05024,7.69);(103.05532,16.55);(103.05532,16.55);(105.07097,18.7);(105.07097,18.7);(107.08662,18.1);(107.08662,18.1);(109.10227,12.93);(119.08662,26.79);(121.10227,14.36);(123.04515,27.01);(123.11792,10.4);(129.07097,100.0);(129.07097,100.0);(129.07097,100.0);(131.08662,16.64);(131.08662,16.64);(131.08662,16.64);(133.10227,7.11);(133.10227,7.11);(143.08662,22.63);(145.10227,77.53);(147.11792,19.49);(175.14922,7.5);(175.14922,7.5)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
FarnesolAppleFruit, Pomes PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Farnesol Farnesoic acidin vitro (rat)Not AvailableunknownNot AvailableNot AvailableNot AvailableC15H24O2236.177630013 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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