metabolite

Showing entry for Farnesal

Identification

PhytoHub ID
PHUB000118
Name
Farnesal
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
220.356
Monoisotopic Mass
220.182715393
Chemical Formula
C15H24O
IUPAC Name
3,7,11-trimethyldodeca-2,6,10-trienal
InChI Key
YHRUHBBTQZKMEX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3
SMILES
CC(C)=CCCC(C)=CCCC(C)=CC=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.29e-02 g/l
LogS (ALOGPS)
-3.83
LogP (ALOGPS)
5.56
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
7
Polar Surface Area
17.07
Refractivity
73.92669999999998
Polarizability
28.235398983086988
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.056097311875405
pKa (strongest acidic)
Not Available
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
["Enals", "Hydrocarbon derivatives", "Medium-chain aldehydes", "Organic oxides"]
External Descriptor Annotations
["an aldehyde", "enal", "farnesane sesquiterpenoid"]
Substituent Names
["Aldehyde", "Aliphatic acyclic compound", "Alpha,beta-unsaturated aldehyde", "Carbonyl group", "Enal", "Farsesane sesquiterpenoid", "Hydrocarbon derivative", "Medium-chain aldehyde", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Sesquiterpenoid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(39.02292522,2.015530724);(41.03857442,6.241539789);(43.01783932,1.61003965);(43.05422362,3.417499815);(53.03857442,2.287913255);(55.05422362,3.632529727);(67.01783932,1.594412153);(67.05422362,5.081779962);(69.03348852,5.891730722);(69.06987282,4.23309795);(81.03348852,2.169222849);(83.04913772,7.094342575);(83.08552202,1.449599746);(107.085522,2.33708328);(109.0647869,3.379532709);(109.1011712,5.542364638);(111.0804361,2.516129693);(111.1168204,2.32458311);(121.1011712,2.795408314);(123.1168204,4.216277384);(135.1168204,2.751548405);(137.0960853,2.374465408);(137.1324696,2.379440126);(149.0960853,1.75381874);(151.1117345,2.30859055);(177.1273837,2.113157991);(177.163768,4.07557195);(179.1430329,1.507138922);(191.1794172,1.707357545);(204.1508575,2.020689669);(205.1586821,7.177602649)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(43.01838972,1.266882727);(67.05477522,0.9941081561);(69.03403978,0.85929246);(69.07042529,1.798230723);(83.04968984,1.456681228);(83.08607535,0.9181212313);(97.06533991,1.212546099);(107.0496898,0.6887909349);(107.0860754,1.267462825);(109.0653399,1.25570853);(109.1017254,2.401013313);(111.08099,1.129541208);(111.1173755,1.868214157);(123.1173755,1.625458699);(135.1173755,1.082490264);(137.09664,0.7544224736);(137.1330255,1.761721834);(151.1122901,1.114587132);(151.1486756,0.8416466552);(165.1279402,1.097917284);(175.1486756,1.503649568);(177.1279402,3.604164752);(177.1643257,5.565187014);(179.1435902,3.486677186);(179.1799757,4.472130921);(181.1592403,0.8163658856);(189.1643257,1.068107244);(191.1799757,4.15993214);(203.1799757,11.49143978);(205.1592403,0.7443989141);(221.1905404,37.69310866)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(41.03912516,1.738583757);(51.0234751,1.720757721);(67.01838972,2.882741048);(67.05477522,4.708934625);(69.07042529,6.498945629);(79.05477522,1.701264587);(81.07042529,2.853534936);(83.04968984,5.247813271);(83.08607535,2.984018097);(91.05477522,1.941984254);(97.06533991,3.415718477);(107.0496898,2.076113964);(107.0860754,4.76967439);(109.0653399,2.203592246);(109.1017254,3.749802525);(111.1173755,1.572360132);(121.1017254,2.922962254);(123.1173755,5.386508314);(133.1017254,2.19836861);(135.1173755,2.367516706);(137.1330255,3.788961785);(147.1173755,1.801047833);(149.1330255,1.724619721);(151.1122901,2.754791838);(151.1486756,2.246691851);(165.1279402,2.368133732);(175.1486756,2.336953029);(177.1279402,1.565635337);(177.1643257,4.696308634);(203.1799757,5.101092906);(221.1905404,8.674567791)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03912516,3.948301047);(43.01838972,0.8025882291);(51.0234751,6.796234932);(53.03912516,9.901475569);(55.05477522,4.649550008);(57.07042529,1.535832581);(67.01838972,7.995945146);(67.05477522,11.68395294);(69.03403978,3.44886658);(69.07042529,7.213850963);(79.05477522,1.292693862);(81.07042529,3.019121742);(83.04968984,3.411429643);(83.08607535,1.584433718);(91.05477522,1.122499415);(93.03403978,0.7480158043);(93.07042529,3.016071644);(95.08607535,1.941308902);(97.06533991,1.218661929);(105.0704253,1.444230808);(107.0860754,3.879903208);(109.1017254,3.211868042);(111.1173755,1.269377218);(121.1017254,4.095017326);(123.1173755,3.202437058);(133.1017254,0.9589200006);(135.1173755,1.898150442);(137.1330255,1.236680018);(149.1330255,1.060472586);(189.1643257,0.8544757778);(205.1592403,1.557632865)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,0.0624795682);(29.00273965,1.312999108);(31.01838972,0.1419120366);(41.00273965,0.2744494387);(41.03912516,0.0754971566);(43.01838972,0.1312223658);(45.03403978,0.0843305921);(55.05477522,0.1090797408);(69.03403978,0.1285936612);(69.07042529,0.098108823);(83.04968984,0.1044170957);(97.06533991,0.0930971242);(107.0860754,0.1147724587);(109.0653399,0.1262618697);(109.1017254,0.2807500891);(111.08099,0.098354783);(111.1173755,0.2704517031);(123.1173755,0.1087747817);(137.09664,0.1283065232);(137.1330255,0.0962091219);(151.1122901,0.1022489763);(175.1122901,0.2416446104);(175.1486756,0.3867304717);(177.1279402,0.3422657167);(177.1643257,0.5844784198);(179.1435902,0.388906236);(187.1486756,0.141953621);(189.1643257,0.3190121048);(201.1643257,5.223514974);(203.1435902,0.2842994005);(219.1748904,88.14487743)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(17.00273965,0.7679833633);(29.00273965,0.7408874175);(41.00273965,2.727025975);(43.01838972,1.110150991);(45.03403978,0.3662557393);(55.05477522,0.5417266492);(67.05477522,0.2714370234);(69.03403978,0.2896315827);(69.07042529,0.4353245844);(83.04968984,0.4591009602);(97.06533991,0.3067494824);(107.0860754,0.2933744752);(109.0653399,0.392721422);(109.1017254,0.4358430541);(111.1173755,0.7350025718);(121.1017254,0.3007650736);(123.1173755,0.5347297427);(137.1330255,0.4171426229);(149.1330255,0.3708329355);(151.1122901,0.3674479663);(161.1330255,0.4840677849);(175.1122901,0.6027765297);(175.1486756,0.714214513);(177.1279402,1.92175331);(177.1643257,1.803347761);(179.1435902,1.346801707);(187.1486756,2.826327207);(189.1643257,5.144633068);(201.1643257,8.98188484);(203.1435902,0.6675310884);(219.1748904,63.64252856)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,14.52004457);(43.01838972,2.793497258);(55.05477522,4.801160817);(65.03912516,2.467661694);(67.01838972,1.749517401);(67.05477522,2.420750716);(69.07042529,1.360776597);(81.03403978,1.433289651);(83.04968984,1.768340167);(107.0860754,3.029481696);(109.1017254,2.499302554);(111.1173755,1.598003313);(119.0860754,3.275153504);(121.1017254,4.142218379);(123.1173755,3.414801595);(133.1017254,1.902237598);(135.08099,1.770828421);(135.1173755,2.099236536);(147.08099,1.325492237);(161.1330255,2.640916486);(173.1330255,4.097330423);(175.1486756,3.737805086);(177.1279402,1.639256284);(177.1643257,4.142866605);(185.1330255,1.576881652);(187.1122901,3.999147621);(187.1486756,3.049363969);(189.1643257,2.98868669);(201.1643257,4.639023293);(203.1435902,6.078749597);(219.1748904,3.038177589)

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 Farnesalin vitro (rat)Not AvailableunknownNot AvailableNot AvailableNot AvailableC15H24O220.182715393 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Back