metabolite

Showing entry for Phytenic acid (cis-delta 2-)

Identification

PhytoHub ID
PHUB000922
Name
Phytenic acid (cis-delta 2-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
310.522
Monoisotopic Mass
310.287180464
Chemical Formula
C20H38O2
IUPAC Name
(2Z,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoic acid
InChI Key
WDWBNNBRPVEEOD-UMSXXIAASA-N
InChI Identifier
InChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h15-18H,6-14H2,1-5H3,(H,21,22)/b19-15-/t17-,18-/m1/s1
SMILES
[H]\C(C(O)=O)=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.22e-04 g/l
LogS (ALOGPS)
-6.41
LogP (ALOGPS)
7.12
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
13
Polar Surface Area
37.3
Refractivity
96.10469999999998
Polarizability
40.05631102459674
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.9257655252897425
Number of Rings
0
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Diterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
PhytolTerpenoidsDiterpenoidsNot AvailableShow 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", "Unsaturated fatty acids"]
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", "Unsaturated fatty acid"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(41.03857442,2.548633232);(43.05422362,7.784410391);(44.99710422,6.283637405);(57.06987282,3.434359242);(69.06987282,2.240885341);(71.08552202,3.536690807);(83.08552202,2.080619742);(85.02840262,1.998236946);(85.10117122,2.8490079);(99.04405182,2.533316189);(111.1168204,2.414479322);(113.1324696,3.190561417);(127.1481188,2.796313689);(139.1481188,2.799035686);(141.163768,3.694312821);(153.163768,3.046125731);(155.1066486,3.234417203);(155.1794172,3.342100581);(169.1222978,2.742295719);(181.1950664,3.72626235);(183.2107156,3.727642607);(197.2263648,2.630504044);(211.242014,2.660948638);(225.1848946,2.015099404);(239.2005438,2.591611008);(251.2733124,2.137269911);(253.216193,2.562595975);(264.281137,2.204921872);(267.2318422,3.091611051);(293.2838757,2.43357809);(295.2631406,7.668515687)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(57.07042529,1.568906266);(71.08607535,1.559761175);(85.10172542,0.8755546077);(111.1173755,0.6737823658);(113.0602545,0.7002739609);(113.1330255,0.9586992752);(127.1486756,1.469972621);(141.1643257,1.455080566);(155.1799757,0.8674789264);(169.1228548,0.6885386203);(181.1956258,0.7397308606);(183.1385048,0.6905205127);(183.2112759,0.9766548241);(197.2269259,1.447557763);(211.242576,1.41047721);(225.2582261,0.8093979422);(239.2011051,0.6942057225);(249.2218405,0.8770814101);(249.2582261,6.684359462);(251.2374906,1.100791033);(251.2738761,9.555557977);(253.2167552,0.6972720476);(263.2738761,0.9944576575);(265.2895262,10.68268464);(267.2324052,0.8780493909);(267.3051762,1.46506812);(269.2480553,1.449274578);(275.2738761,2.60228788);(293.2844408,18.27621611);(295.2637054,0.7297845211);(311.2950055,26.42052195)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(57.07042529,5.07753255);(67.05477522,1.930765701);(69.07042529,2.17828323);(71.08607535,4.582749719);(85.10172542,2.144482236);(109.1017254,1.830999409);(111.1173755,2.432742724);(123.1173755,2.938454459);(125.1330255,3.003521745);(127.1486756,3.952162081);(137.1330255,2.315820911);(139.1486756,1.84769855);(141.1643257,3.717351225);(151.1486756,1.571824248);(155.1799757,2.133548117);(179.1799757,2.208352874);(181.1956258,2.46491827);(193.1956258,3.690381466);(195.2112759,2.943908309);(197.2269259,3.607669026);(207.2112759,2.394427724);(209.2269259,1.669353792);(211.242576,2.138847394);(225.2582261,1.56276953);(233.2269259,2.824503097);(249.2582261,7.040855788);(251.2738761,9.719240535);(265.2895262,9.102219578);(267.3051762,2.308836739);(293.2844408,2.572423683);(311.2950055,2.093355291)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03912516,3.530562898);(53.03912516,2.775983274);(55.05477522,6.297593348);(57.07042529,9.270032241);(67.05477522,3.801328446);(69.07042529,5.12417273);(71.08607535,7.777620441);(83.08607535,1.461376291);(95.08607535,1.69632612);(97.10172542,2.356741514);(109.1017254,2.622605805);(111.1173755,2.828841547);(113.1330255,1.520333592);(123.1173755,3.187928836);(125.1330255,2.938652182);(127.1486756,2.252189017);(137.1330255,3.422282288);(139.1486756,1.758948336);(141.1643257,3.050639006);(151.1486756,1.936465385);(155.1799757,1.497615772);(165.1643257,1.818425335);(179.1799757,4.147124898);(181.1956258,4.209863421);(183.2112759,1.69286758);(193.1956258,4.733805943);(195.2112759,2.820005551);(197.2269259,1.596130039);(207.2112759,3.468001227);(209.2269259,2.879972187);(295.2637054,1.525564751)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,0.1908348615);(41.00273965,0.1413466891);(44.99765427,0.1985825862);(57.07042529,0.0915112447);(59.01330434,0.528840697);(61.0289544,0.3182751164);(71.08607535,0.0824554121);(85.0289544,0.0844387644);(99.04460446,0.0630057047);(111.1173755,0.0647350053);(113.1330255,0.1135625956);(127.1486756,0.0910147233);(141.1643257,0.0829052391);(155.1072047,0.0683767836);(169.1228548,0.0602299882);(181.1956258,0.0651579706);(183.2112759,0.1141821246);(195.2112759,0.0556004335);(197.2269259,0.090591758);(223.242576,0.0636058565);(225.185455,0.0683767836);(239.2011051,0.0602299882);(249.2582261,1.062842562);(261.2582261,0.3589077783);(263.2738761,1.093393603);(265.2167552,0.0583526256);(265.2895262,32.71135055);(267.2324052,0.1447177588);(291.2687907,3.019106716);(293.2480553,0.2522822792);(309.2793554,58.6011858)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(17.00273965,0.3056422027);(41.00273965,0.6566975452);(44.99765427,1.480748757);(55.05477522,0.2384915048);(57.07042529,0.452690554);(59.01330434,2.531280599);(61.0289544,0.527978554);(71.08607535,0.3739461109);(99.04460446,0.2509557679);(111.1173755,0.2674840899);(113.1330255,0.3158390027);(127.1486756,0.4492940839);(139.1486756,0.3172105256);(141.1643257,0.3767729827);(181.1956258,0.271086925);(183.2112759,0.3182266097);(195.2112759,0.3255207775);(197.2269259,0.4456912488);(209.2269259,0.3262307193);(221.2269259,0.3241904786);(223.242576,0.3979426183);(249.2582261,1.388460605);(261.2582261,1.010379364);(263.2738761,2.753440149);(265.2167552,0.2477045773);(265.2895262,38.13273277);(267.2324052,0.4340535074);(273.2582261,0.2742418421);(291.2687907,5.111773705);(293.2480553,0.5510735356);(309.2793554,39.14221829)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,4.749962005);(44.99765427,2.880121693);(55.05477522,3.276909723);(57.07042529,3.462929549);(59.01330434,4.965340382);(61.0289544,1.88558121);(67.05477522,1.811403114);(69.07042529,1.882051396);(109.1017254,1.769925789);(111.1173755,2.220974155);(123.1173755,2.952334731);(125.1330255,2.1227495);(127.1486756,2.530752905);(137.1330255,2.009852067);(139.1486756,1.888767328);(181.1956258,2.568474091);(183.2112759,2.167240981);(193.1956258,3.637585437);(195.2112759,2.635699195);(197.2269259,2.18325297);(207.2112759,1.794236517);(209.2269259,1.942213556);(247.242576,3.829162801);(249.2582261,12.56388664);(261.2582261,3.195440951);(263.2738761,2.825150482);(265.2895262,5.314018567);(275.2374906,4.419960667);(291.2687907,3.825102342);(293.2480553,4.932742011);(309.2793554,1.756177249)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
PhytolAsparagusVegetables, Other vegetables PublicationsShow
PhytolBroad beanPulses and beans PublicationsShow
PhytolLettuceVegetables, Leaf vegetables PublicationsShow
PhytolOlive oilFats and oils PublicationsShow
PhytolRapeseed oilFats and oils PublicationsShow
PhytolTeaTeas and herbal teas PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Phytol Phytenic acid (cis-delta 2-)ratNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC20H38O2310.287180464 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Back