metabolite

Showing entry for 12-Hydroxyfarnesol

Identification

PhytoHub ID
PHUB000939
Name
12-Hydroxyfarnesol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
238.371
Monoisotopic Mass
238.193280077
Chemical Formula
C15H26O2
IUPAC Name
(2E,6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene-1,12-diol
InChI Key
FLIKBVTXNBEPQQ-RDUMTQBOSA-N
InChI Identifier
InChI=1S/C15H26O2/c1-13(7-5-9-15(3)12-17)6-4-8-14(2)10-11-16/h6,9-10,16-17H,4-5,7-8,11-12H2,1-3H3/b13-6+,14-10+,15-9+
SMILES
C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CO
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.42e-01 g/l
LogS (ALOGPS)
-3.22
LogP (ALOGPS)
3.52
Hydrogen Acceptors
2
Hydrogen Donors
2
Rotatable Bond Count
8
Polar Surface Area
40.46
Refractivity
76.75939999999999
Polarizability
29.64301993535738
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.0797068162575387
pKa (strongest acidic)
16.158211152107278
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
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
["Fatty alcohols", "Hydrocarbon derivatives", "Primary alcohols"]
External Descriptor Annotations
["farnesane sesquiterpenoid", "glycol", "polyprenol"]
Substituent Names
["Alcohol", "Aliphatic acyclic compound", "Farsesane sesquiterpenoid", "Fatty acyl", "Fatty alcohol", "Hydrocarbon derivative", "Organic oxygen compound", "Organooxygen compound", "Primary alcohol", "Sesquiterpenoid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(39.02292522,2.191200084);(41.03857442,3.196239237);(43.01783932,1.790543812);(53.03857442,2.525747583);(55.05422362,2.609751751);(57.03348852,1.833096816);(69.03348852,2.928178348);(71.04913772,2.994533005);(83.04913772,2.839570949);(84.05696232,2.012123663);(85.06478692,9.055251462);(99.08043612,1.884034154);(109.1011712,3.166570937);(111.0804361,2.161986917);(121.1011712,4.213525462);(123.1168204,2.135255369);(125.0960853,3.197359365);(127.1117345,1.868358431);(137.0960853,2.786120457);(139.1117345,3.347014386);(151.1117345,3.507795328);(152.1195591,2.040886528);(153.1273837,3.879163282);(193.1586821,2.601351992);(206.1665067,3.526543291);(207.1743313,5.051309937);(208.1821559,3.187230892);(209.1899805,2.75399904);(220.1821559,4.757928595);(221.1899805,3.173002974);(223.1692454,6.784325951)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(45.03403978,0.7833164804);(55.01838972,0.7299496619);(57.03403978,1.030529266);(59.04968984,1.837166872);(67.05477522,1.084384188);(71.04968984,1.621473066);(85.06533991,1.635355442);(99.08098997,1.219907938);(111.08099,0.873332123);(113.09664,0.7580902053);(121.1017254,0.8609991667);(123.08099,0.718600341);(125.09664,1.371246804);(127.1122901,0.9987789152);(135.1173755,1.065159087);(139.1122901,1.300773139);(153.1279402,1.509015462);(167.1435902,1.074343515);(175.1486756,0.7380750296);(177.1643257,0.7492848926);(179.1435902,1.682415487);(181.1592403,1.637765834);(189.1643257,2.456358645);(191.1799757,0.9598039986);(193.1592403,3.247887694);(195.1748904,2.591158445);(203.1799757,9.595846318);(207.1748904,2.931574845);(209.1905404,1.15748162);(221.1905404,32.81461438);(239.2011051,18.96531114)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(53.03912516,1.519905863);(55.01838972,2.045771288);(67.05477522,5.355054711);(71.04968984,4.499145621);(81.07042529,3.017355119);(83.04968984,2.057549414);(85.06533991,4.262299867);(97.06533991,1.506516094);(99.08098997,2.839058915);(105.0704253,1.470100944);(107.0860754,1.57520512);(121.1017254,2.967145474);(123.08099,1.821071801);(133.1017254,1.830533705);(135.1173755,4.199134805);(137.09664,1.962739114);(139.1122901,2.453176379);(149.1330255,2.507038237);(151.1122901,1.513187717);(153.1279402,3.320670344);(161.1330255,2.270744081);(167.1435902,2.006987172);(175.1486756,1.970652296);(179.1435902,2.335123317);(189.1643257,3.195506268);(191.1799757,2.195136221);(193.1592403,2.08240591);(203.1799757,11.2170928);(207.1748904,1.612364864);(221.1905404,14.74676486);(239.2011051,3.64456168)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03912516,4.489047417);(51.0234751,4.495403932);(53.03912516,9.144337816);(55.01838972,1.776205307);(55.05477522,3.978058431);(67.01838972,1.681207263);(67.05477522,8.27671517);(69.03403978,2.932276669);(69.07042529,2.536795493);(71.04968984,6.834173423);(81.07042529,2.059931823);(83.04968984,1.896670919);(85.06533991,4.269741383);(93.07042529,2.416330328);(95.08607535,2.75280313);(107.0860754,4.326479914);(109.1017254,2.701575787);(121.1017254,5.74778558);(123.1173755,2.778189832);(125.09664,1.402373562);(133.1017254,1.760309068);(135.1173755,3.748204742);(137.1330255,1.506974735);(139.1122901,1.838108278);(147.1173755,1.77986427);(161.1330255,2.150377932);(163.1486756,1.810181771);(175.1486756,1.960622383);(177.1643257,1.351552648);(189.1643257,3.208869502);(191.1799757,2.388831493)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,0.8799534318);(29.00273965,0.130987191);(31.01838972,0.1202937049);(43.01838972,0.1900631641);(45.03403978,0.1032601517);(57.03403978,0.3336940173);(59.04968984,0.1919896006);(71.04968984,0.1479718651);(85.06533991,0.1084476251);(111.08099,0.0779621023);(113.09664,0.0765773387);(125.09664,0.1893861169);(127.1122901,0.1663237469);(139.1122901,0.1262907738);(153.1279402,0.1042929204);(175.1486756,0.4252605227);(177.1279402,0.082670882);(177.1643257,0.7710484975);(179.1435902,0.1148765806);(187.1486756,0.4556711538);(189.1643257,6.405408881);(191.1435902,0.4880324951);(193.1592403,0.3640414634);(195.1748904,0.1974437742);(201.1643257,1.374327943);(203.1435902,0.1459259662);(205.1592403,1.047341748);(207.1748904,18.45822625);(219.1748904,15.94233774);(221.1541549,0.1443748614);(237.185455,50.63551749)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(17.00273965,1.600452322);(29.00273965,0.2511194676);(41.00273965,0.7770277234);(43.01838972,1.3315675);(45.03403978,0.6941346395);(55.01838972,0.5196872129);(57.03403978,0.8051656419);(59.04968984,0.8618446152);(71.04968984,0.3849263181);(85.06533991,0.2800324703);(121.1017254,0.2218242322);(127.1122901,0.2907182598);(139.1122901,0.2657095065);(149.1330255,0.2673649077);(153.1279402,0.2558817825);(175.1486756,2.0418737);(177.1279402,0.2535769629);(177.1643257,5.392845236);(179.1435902,0.5080178758);(181.1592403,0.2211595891);(187.1486756,0.8579239969);(189.1643257,14.61730701);(191.1435902,0.950358306);(193.1592403,0.6924190047);(195.1748904,0.6216954981);(201.1643257,1.325413274);(205.1592403,2.491409703);(207.1748904,21.3517168);(219.1748904,18.11460813);(221.1541549,0.5086868364);(237.185455,21.24353148)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(39.0234751,2.222669567);(41.00273965,3.516860472);(41.03912516,2.18962383);(43.01838972,6.742028001);(45.03403978,2.11719734);(55.01838972,3.906286385);(57.03403978,5.57416532);(59.04968984,3.16286073);(67.05477522,1.935618736);(69.03403978,1.488669621);(71.04968984,2.109428431);(81.03403978,1.620936536);(121.1017254,1.947829369);(135.1173755,1.929862672);(149.09664,1.620936536);(149.1330255,1.738712311);(151.1122901,1.762288872);(163.1486756,3.910173273);(175.1486756,4.019099873);(177.1279402,1.463378168);(177.1643257,4.693529806);(179.1435902,2.338744037);(187.1486756,1.739337866);(189.1279402,1.74402102);(189.1643257,7.894055769);(191.1435902,8.648950639);(203.1435902,4.932943121);(205.1592403,2.211062472);(207.1748904,5.47806569);(219.1748904,2.617505603);(221.1541549,2.723157936)

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 12-Hydroxyfarnesolin vitro (human)Not AvailableunknownNot AvailableNot AvailableNot AvailableC15H26O2238.193280077 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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