metabolite

Showing entry for Hydroxyphytanic acid (alpha-)

Identification

PhytoHub ID
PHUB000926
Name
Hydroxyphytanic acid (alpha-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
328.537
Monoisotopic Mass
328.297745148
Chemical Formula
C20H40O3
IUPAC Name
(7R,11R)-2-hydroxy-3,7,11,15-tetramethylhexadecanoic acid
InChI Key
CGKMKXBKVBXUGK-YYZRRKBYSA-N
InChI Identifier
InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/t16-,17-,18?,19?/m1/s1
SMILES
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C(O)C(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.90e-04 g/l
LogS (ALOGPS)
-5.62
LogP (ALOGPS)
6.31
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
14
Polar Surface Area
57.53
Refractivity
96.69319999999998
Polarizability
41.57824369804809
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.8960027870429257
pKa (strongest acidic)
4.370703115872592
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
["Alpha hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Long-chain fatty acids", "Methyl-branched fatty acids", "Monocarboxylic acids and derivatives", "Monosaccharides", "Organic oxides", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["Acyclic diterpenoid", "Alcohol", "Aliphatic acyclic compound", "Alpha-hydroxy acid", "Branched fatty acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Fatty acid", "Fatty acyl", "Hydrocarbon derivative", "Hydroxy acid", "Hydroxy fatty acid", "Long-chain fatty acid", "Methyl-branched fatty acid", "Monocarboxylic acid or derivatives", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Secondary alcohol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(41.03857442,2.038221313);(43.05422362,6.589046855);(44.99710422,9.457762276);(57.06987282,2.359152062);(69.06987282,1.854657354);(71.08552202,2.285931908);(75.00766752,3.650693352);(83.08552202,1.66393636);(85.10117122,2.273336156);(111.1168204,1.930934256);(113.1324696,2.848007156);(127.1481188,2.236299083);(141.163768,2.213248079);(155.1794172,2.672781846);(181.1950664,1.818041919);(183.2107156,4.406207048);(197.2263648,2.10369595);(211.242014,2.08002864);(223.242014,3.733008616);(224.2498386,2.047289487);(225.2576632,4.526752427);(251.2733124,1.878773029);(252.281137,2.181100795);(253.2889616,5.599649351);(265.2889616,3.103588986);(281.2838757,2.184962125);(282.2917003,3.973941776);(283.2995249,4.747345911);(310.2866144,3.22991431);(311.294439,2.75124748);(313.2737039,5.560444093)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(57.07042529,1.68542761);(71.08607535,1.610029091);(85.10172542,0.871342198);(113.1330255,1.017883862);(117.0551691,0.8244453107);(127.1486756,1.579476663);(131.0708192,0.7793253248);(141.1643257,1.491218482);(155.1799757,0.862925157);(183.2112759,0.975255512);(187.1334195,0.7634088661);(197.2269259,1.484577278);(201.1490695,0.7666192894);(211.242576,1.467705428);(225.2582261,1.157151082);(239.2374906,0.8475990914);(251.2738761,1.994655023);(253.2895262,3.89185202);(255.3051762,1.736536687);(257.2116698,0.771763552);(265.2895262,1.004817601);(271.2273199,0.775172452);(281.2844408,1.820122485);(283.3000909,19.90005938);(285.2429699,1.412921997);(285.3157409,2.270370302);(287.25862,1.486410095);(293.2844408,0.8558793038);(293.2844408,0.7363120244);(311.2950055,14.86127453);(329.3055702,28.29746231)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(55.05477522,1.771785291);(57.07042529,6.176588244);(69.07042529,2.529075372);(71.04968984,1.739381495);(71.08607535,5.152276975);(83.08607535,1.483513945);(85.10172542,2.052927839);(111.1173755,2.716569634);(113.1330255,2.080054923);(125.1330255,2.852617796);(127.1486756,4.991000545);(139.1486756,1.865883016);(141.1643257,4.053708977);(155.1799757,2.041460134);(181.1956258,2.464404365);(183.2112759,1.892506849);(195.2112759,2.902302503);(197.2269259,4.071241636);(209.2269259,1.537704403);(211.2061905,1.425726321);(211.242576,2.903189875);(223.242576,2.38302513);(225.2582261,3.936476076);(251.2738761,1.731119915);(253.2895262,7.257345615);(255.3051762,5.009863431);(265.2895262,1.443566232);(283.3000909,10.93018593);(285.3157409,2.50659483);(311.2950055,3.288785897);(329.3055702,2.809116803)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.03912516,2.146521366);(53.03912516,1.713083677);(55.05477522,8.324616504);(57.03403978,1.445125455);(57.07042529,12.74184277);(69.07042529,7.140850086);(71.04968984,2.970477306);(71.08607535,7.938441556);(83.08607535,2.292315794);(85.06533991,1.393289263);(97.10172542,3.525730047);(111.1173755,4.014802872);(113.1330255,2.769830425);(125.1330255,3.748463081);(127.1486756,4.527598165);(139.1486756,1.972862025);(141.1643257,2.689027847);(153.1643257,1.337896933);(155.1799757,1.525359163);(167.1799757,2.116132235);(181.1956258,2.657949246);(183.2112759,1.706163611);(195.2112759,4.120334578);(197.1905404,1.291183168);(197.2269259,2.544739257);(209.2269259,2.895980074);(211.2061905,1.331971967);(223.242576,1.891956227);(225.2218405,1.440512263);(225.2582261,2.282783661);(265.2895262,1.502159381)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,0.1346595247);(29.00273965,0.678673072);(44.99765427,0.0904922375);(57.07042529,0.0897930455);(71.08607535,0.0765309913);(72.99256889,0.7948251671);(75.00821896,0.5362285144);(103.0395191,0.0734545056);(113.1330255,0.1082023159);(127.1486756,0.0897930455);(131.0708192,0.0674756474);(141.1643257,0.0765309913);(173.1177694,0.0929315549);(183.2112759,0.1082023159);(197.2269259,0.0897930455);(201.1490695,0.0674756474);(211.242576,0.082557356);(237.2582261,0.1043037231);(243.1960197,0.0929315549);(251.2738761,0.3221337984);(253.2895262,4.909458913);(265.2895262,1.987460449);(267.2687907,0.5874191649);(271.2273199,0.0674756474);(279.2687907,0.1381378134);(281.2844408,5.16617234);(283.3000909,27.79328124);(285.2429699,0.1350527109);(309.2793554,2.102372974);(311.25862,0.2185013414);(327.2899201,53.11767935)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(29.00273965,0.5042083835);(44.99765427,0.411917095);(57.03403978,0.5926605187);(57.07042529,0.3988574313);(59.04968984,0.3768410013);(71.08607535,0.2848606949);(72.99256889,2.328815372);(75.00821896,0.9451585709);(101.023869,0.3439890321);(103.0395191,0.5379550255);(113.1330255,0.2694219934);(127.1486756,0.3988574313);(141.1643257,0.2848606949);(183.2112759,0.2694219934);(197.2269259,0.3988574313);(211.242576,0.349888339);(225.2582261,0.244226446);(237.2582261,0.3455143585);(249.2582261,0.3838548806);(251.2738761,1.907748468);(253.2895262,12.93606908);(265.2895262,6.733603349);(267.2687907,1.08572787);(279.2687907,0.9739180038);(281.2844408,10.06001887);(283.3000909,23.49864522);(285.2429699,0.3416726324);(291.2687907,0.2394253623);(309.2793554,4.836660576);(311.25862,0.4206925062);(327.2899201,27.29565137)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(29.00273965,6.211104754);(55.05477522,1.41731977);(56.99765427,2.880927037);(57.03403978,4.447870414);(57.07042529,2.437585389);(59.04968984,2.477439524);(69.07042529,1.245521419);(71.04968984,1.717954367);(72.99256889,5.821636594);(75.00821896,1.346692256);(113.1330255,1.502768385);(125.1330255,1.41731977);(127.1486756,2.437585389);(139.1486756,1.245521419);(141.1279402,1.598549106);(183.2112759,1.502768385);(195.2112759,1.41731977);(197.2269259,2.437585389);(209.2269259,1.080984239);(211.2061905,1.598549106);(225.2582261,1.196385136);(235.242576,2.192502612);(237.2582261,8.345085891);(249.2582261,2.838012663);(251.2738761,4.682028501);(253.2895262,12.63493213);(265.2531407,4.573925305);(267.2687907,9.037860705);(279.2687907,2.24286762);(281.2844408,2.95749423);(283.3000909,3.055902721)

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 Hydroxyphytanic acid (alpha-)humanNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC20H40O3328.297745148 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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