metabolite

Showing entry for Farnesyl monophosphate

Identification

PhytoHub ID
PHUB000943
Name
Farnesyl monophosphate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
302.351
Monoisotopic Mass
302.164696347
Chemical Formula
C15H27O4P
IUPAC Name
{[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}phosphonic acid
InChI Key
ALEWCKXBHSDCCT-FBXUGWQNSA-N
InChI Identifier
InChI=1S/C15H27O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18)/b14-9-,15-11-
SMILES
CC(C)=CCC\C(C)=C/CC\C(C)=C/COP(O)(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.65e-02 g/l
LogS (ALOGPS)
-4.06
LogP (ALOGPS)
3.40
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
9
Polar Surface Area
66.75999999999999
Refractivity
85.85759999999999
Polarizability
32.624475044898034
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
Not Available
pKa (strongest acidic)
1.785397553289238
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
["Hydrocarbon derivatives", "Isoprenoid phosphates", "Monoalkyl phosphates", "Organic oxides", "Organooxygen compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["Aliphatic acyclic compound", "Alkyl phosphate", "Farsesane sesquiterpenoid", "Hydrocarbon derivative", "Isoprenoid phosphate", "Monoalkyl phosphate", "Organic oxide", "Organic oxygen compound", "Organic phosphoric acid derivative", "Organooxygen compound", "Phosphoric acid ester", "Sesquiterpenoid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(41.03857442,5.730783802);(43.05422362,2.621144221);(55.05422362,3.065666297);(67.05422362,1.692131553);(69.06987282,2.965919534);(80.97360492,2.187351447);(95.96069442,1.548664992);(96.96851902,18.26588856);(97.97634362,3.916238741);(98.98416822,6.524986526);(109.1011712,2.964776321);(110.9841682,2.226709177);(111.1168204,1.817710679);(121.1011712,1.604342022);(122.9841682,1.968720523);(123.1168204,2.198710903);(124.9998174,1.667492804);(135.1168204,4.278631958);(137.1324696,2.435324948);(148.9998174,1.720680755);(151.0154666,1.55008429);(165.0311158,1.902172483);(177.163768,2.029550057);(205.1950664,4.18586818);(217.0624142,1.484251536);(219.0780634,2.297405465);(231.0780634,2.735807927);(233.0937126,2.434758826);(259.1093618,1.459532927);(286.1328356,1.508632615);(287.1406602,7.010059932)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(69.07042529,1.488610789);(83.08607535,1.018918506);(98.98472024,3.52508157);(107.0860754,1.14307025);(109.1017254,2.126856586);(111.1173755,1.608477486);(121.1017254,0.8822279406);(123.1173755,1.689604359);(125.0003703,0.7628456496);(135.1173755,1.101382103);(137.1330255,1.39456663);(151.1486756,0.7718250159);(163.1486756,0.8311211118);(165.0316704,0.9563345734);(175.1486756,1.365480173);(177.1643257,4.850471163);(179.0473205,0.8857387767);(179.1799757,4.053347423);(181.1956258,0.7771925552);(191.0473205,0.9210725711);(191.1799757,1.761574662);(193.0629706,0.874370967);(203.1799757,5.776031157);(205.1956258,21.48982579);(223.2061905,1.348950826);(233.0942707,0.8893004637);(247.1099207,0.8863139035);(259.1099208,2.711520778);(261.1255708,2.640351783);(285.1619563,3.318638831);(303.172521,26.14889561)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(51.0234751,2.513858039);(53.03912516,1.676416845);(55.05477522,0.9666103696);(67.05477522,2.354035324);(69.07042529,3.931276957);(79.05477522,2.706044862);(80.97415555,2.118604214);(81.07042529,3.518284684);(83.08607535,2.390001205);(95.08607535,1.496123791);(98.98472024,7.536637058);(107.0860754,3.661873244);(109.1017254,2.313973703);(111.1173755,1.088027186);(119.0860754,2.270825408);(121.1017254,3.12390345);(123.1173755,4.214018711);(133.1017254,3.815741264);(135.1173755,3.236859418);(137.1330255,2.664284275);(147.1173755,3.370727492);(149.1330255,3.045211271);(151.1486756,1.74929231);(163.1486756,1.266361453);(175.1486756,1.653716885);(177.1643257,2.193420423);(189.1643257,1.583519618);(191.1799757,1.118688193);(203.1799757,4.538611121);(205.1956258,20.52135235);(303.172521,1.361698872)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03912516,1.893971371);(51.0234751,5.930653035);(53.03912516,7.861210571);(55.05477522,3.623526835);(67.05477522,10.50841697);(69.07042529,6.951738887);(79.05477522,2.49807633);(80.97415555,0.9147886578);(81.07042529,3.046236605);(83.08607535,1.842225402);(93.07042529,2.424437396);(95.08607535,1.929104809);(98.98472024,1.688415662);(105.0704253,1.565850246);(107.0860754,5.015568022);(109.1017254,3.636658815);(111.1173755,1.785026107);(119.0860754,2.546210271);(121.1017254,6.269861937);(123.1173755,4.979017508);(133.1017254,3.192473837);(135.1173755,3.77076524);(137.1330255,1.392704972);(147.1173755,3.106841236);(149.1330255,2.286326497);(151.1486756,1.409654092);(175.1486756,1.77365865);(177.1643257,0.9286061234);(189.1643257,1.297866496);(205.1956258,2.411454563);(287.1412209,1.51865286)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(64.97924093,0.0622146999);(66.994891,0.0293000233);(78.95850549,27.92581073);(80.97415555,1.261862655);(82.98980562,1.181065832);(96.96907017,15.04511729);(98.98472024,0.5164090937);(109.1017254,0.17666532);(110.9847202,0.2692729544);(120.9690702,0.0325412101);(122.9847202,0.1490437673);(125.0003703,0.0839222008);(175.1486756,0.2470050064);(177.1643257,0.3740703178);(179.1799757,0.2145134639);(187.1486756,0.0500369352);(189.1643257,0.1776403759);(191.1799757,0.0892977604);(201.1643257,0.1789283802);(203.1799757,0.4227861203);(219.1748904,0.0670703793);(221.1905404,0.9810585853);(259.1099208,0.1965043324);(261.1255708,0.2594754749);(283.1463063,2.383820968);(285.1255708,0.0808471565);(301.1568709,47.54371896)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(64.97924093,0.9094700166);(66.994891,0.2548903458);(78.95850549,72.39491343);(80.97415555,2.931943715);(82.98980562,1.087079406);(96.96907017,11.73055753);(98.98472024,0.4520800054);(109.1017254,0.0677583269);(110.9847202,0.0666833741);(120.9690702,0.1179713632);(122.9847202,0.1578305737);(125.0003703,0.1062183425);(175.1486756,0.1155845079);(177.1643257,0.2947455252);(179.1799757,0.279756717);(187.1486756,0.2546562248);(189.1643257,1.183255832);(191.1799757,0.3172428168);(201.1643257,0.2901157403);(203.1799757,0.2969783165);(219.1748904,0.1267303952);(221.1905404,0.9312142955);(259.1099208,0.1528753083);(261.1255708,0.1596850137);(283.1463063,1.400748631);(285.1255708,0.0569195432);(301.1568709,3.862094706)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(64.97924093,0.6767179398);(66.994891,0.0383264041);(78.95850549,87.75414992);(80.97415555,2.023374759);(82.98980562,0.9089307108);(96.96907017,6.791057941);(98.98472024,0.4286927865);(109.1017254,0.034308455);(110.9847202,0.0218324022);(120.9690702,0.0005823361);(122.9847202,0.0012539393);(125.0003703,0.000476613);(175.1486756,0.059338961);(177.1643257,0.1203353977);(179.1799757,0.1302529469);(187.1486756,0.2099810325);(189.1643257,0.2374124185);(191.1799757,0.1367630462);(201.1643257,0.0281173354);(203.1799757,0.0774772613);(219.1748904,0.0117040231);(221.1905404,0.1713003012);(259.1099208,0.0002374392);(261.1255708,0.0001494728);(283.1463063,0.0271821143);(285.1255708,0.1086972561);(301.1568709,0.0013467879)

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 Farnesyl monophosphatein vitro (rat)Not AvailableunknownNot AvailableNot AvailableNot AvailableC15H27O4P302.164696347 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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