metabolite

Showing entry for 5-(3,5-dihydroxyphenyl)pentanoic acid

Identification

PhytoHub ID
PHUB001380
Name
5-(3,5-dihydroxyphenyl)pentanoic acid
Systematic Name
Not Available
Synonyms
  • 3,5-DHPPTA
  • 5-(3',5'-dihydroxyphenyl)pentanoic acid
  • 5-(3',5'-dihydroxyphenyl)valeric acid
CAS Number
74356-41-5
Average Mass
224.256
Monoisotopic Mass
224.104858995
Chemical Formula
C12H16O4
IUPAC Name
6-(3,5-dihydroxyphenyl)hexanoic acid
InChI Key
HWTXVJSKWWSVDJ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C12H16O4/c13-10-6-9(7-11(14)8-10)4-2-1-3-5-12(15)16/h6-8,13-14H,1-5H2,(H,15,16)
SMILES
OC(=O)CCCCCC1=CC(O)=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
6
Polar Surface Area
77.75999999999999
Refractivity
59.7314
Polarizability
24.12504140291094
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.665057929352898
pKa (strongest acidic)
3.9930505466693
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Miscellaneous phytochemical metabolites
Class
Alkylresorcinol metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Alkenylresorcinol C19:0PolyphenolsAlkylresorcinolsNot AvailableShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
Benzenediols
Direct Parent Name
Resorcinols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzene and substituted derivatives", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Hydroxy fatty acids", "Medium-chain fatty acids", "Monocarboxylic acids and derivatives", "Organic oxides"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Fatty acid", "Fatty acyl", "Hydrocarbon derivative", "Hydroxy fatty acid", "Medium-chain fatty acid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Resorcinol"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(25.00727602,2.875303799);(27.02292522,5.926428016);(41.03857442,2.356939879);(44.99710422,8.561131238);(58.00492882,1.550384135);(59.01275342,2.042253033);(71.01275342,1.913369218);(72.02057802,1.681413532);(73.02840262,2.012883984);(85.02840262,1.804130403);(86.03622722,1.925067351);(87.04405182,1.850418307);(122.0362272,2.238440421);(123.0440518,18.16077679);(124.0518764,1.513911418);(135.0440518,3.166114565);(136.0518764,2.258929495);(137.059701,4.609336728);(149.059701,3.388453885);(150.0675256,2.087157856);(151.0753502,4.29179514);(163.0753502,3.25852815);(164.0831748,2.092584592);(165.0909994,3.155444315);(177.0909994,1.73602673);(178.098824,2.577258435);(179.1066486,2.759660121);(180.1144732,2.076376915);(206.0937381,1.667439018);(207.1015627,2.413782218);(224.1043014,2.048260308)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(55.05477522,0.2627889422);(61.0289544,0.3759502766);(69.03403978,0.1864492083);(69.07042529,0.189598152);(71.01330434,0.1912855858);(73.0289544,0.370480659);(83.04968984,0.4522693299);(87.04460446,0.3731368761);(97.0289544,0.196032804);(97.06533991,0.4316739561);(99.04460446,0.3129548285);(101.0602545,0.957833159);(111.0446045,0.9056341943);(113.0602545,0.3535107738);(115.0759046,1.008399502);(125.0602545,0.5980686531);(135.0446045,0.2830602196);(137.0602545,0.7816600245);(139.0759046,0.2699078754);(149.0602545,0.2915615913);(151.0759046,0.6824721623);(153.0915547,0.2290936069);(163.0759046,0.9358459599);(165.0915547,3.54263848);(177.0915547,0.9939114924);(179.1072047,8.889225703);(181.1228548,0.9328826526);(189.0915547,4.651545748);(207.1021193,29.29792519);(209.0813839,0.4389326045);(225.112684,40.61326979)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(41.03912516,2.580224044);(53.03912516,2.948678565);(55.01838972,0.7703360677);(55.05477522,3.359187065);(67.05477522,0.8042306612);(69.07042529,1.783815486);(71.01330434,0.9641979931);(73.0289544,1.150244749);(83.04968984,1.257212667);(87.04460446,1.00942712);(97.0289544,0.8618262553);(97.06533991,0.8998141615);(99.04460446,0.7848397969);(101.0602545,2.392386436);(111.0446045,1.743559675);(113.0602545,0.7801284103);(115.0759046,1.999779021);(125.0602545,1.741817027);(135.0446045,1.817491375);(137.0602545,3.151953818);(139.0759046,1.036786743);(149.0602545,1.572418887);(151.0759046,2.216432658);(163.0759046,2.38750338);(165.0915547,8.491230708);(177.0915547,1.63565275);(179.1072047,18.36261498);(181.1228548,1.9925682);(189.0915547,4.841473248);(207.1021193,13.88109738);(225.112684,10.78107068)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,4.301926155);(41.03912516,13.99176005);(43.05477522,1.961445061);(51.0234751,2.141389084);(53.03912516,7.913701409);(55.01838972,1.381402208);(55.05477522,13.25652533);(57.07042529,1.824325299);(67.05477522,2.279088664);(69.07042529,3.959506822);(71.01330434,1.64396846);(77.03912516,2.190580889);(79.01838972,1.502149939);(81.07042529,2.010811247);(93.03403978,1.508801799);(95.08607535,1.448883774);(111.0446045,3.113381764);(119.0496898,1.559318051);(125.0602545,1.931571806);(133.0653399,1.660884969);(135.0446045,4.229601392);(137.0602545,6.338724031);(145.0653399,2.006063139);(147.08099,1.650844993);(149.0602545,2.63523889);(151.0759046,2.28651982);(161.09664,1.887307417);(163.0759046,2.66754598);(165.0915547,1.80860199);(179.0708192,1.432393199);(179.1072047,1.475736369)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(17.00273965,0.2315093811);(41.00273965,0.3558946078);(44.99765427,0.160164483);(59.01330434,1.795202987);(61.0289544,0.0631893962);(73.0289544,0.0693553254);(87.04460446,0.0589005869);(109.0289544,0.1488570484);(109.1017254,0.0287297322);(123.0446045,0.1009181627);(135.08099,0.0465611755);(137.0602545,0.0771069732);(137.09664,0.049559522);(149.0602545,0.1044769669);(151.0759046,0.2260241388);(153.0915547,0.3322546845);(155.1072047,0.0346623681);(161.09664,0.3015799823);(163.0759046,0.2041009286);(175.0759046,0.1496668422);(177.0551691,0.0539384452);(177.0915547,0.8189167059);(179.0708192,0.1022937587);(179.1072047,12.84446539);(181.0864693,0.2410636102);(187.0759046,0.0484351592);(191.0708192,0.0885407851);(193.0864693,0.1178980514);(205.0864693,4.337348496);(207.0657338,0.0487151872);(223.097034,76.75966912)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(17.00273965,0.3354587829);(41.00273965,0.6982718157);(43.01838972,0.228416619);(44.99765427,1.192129766);(59.01330434,6.802755343);(73.0289544,0.2291581802);(87.04460446,0.1936538245);(109.0289544,0.373994857);(123.0446045,0.450270733);(135.0446045,0.1929019444);(135.08099,0.3890566425);(137.0602545,0.3056843396);(137.09664,0.9395338613);(149.0602545,0.625592489);(151.0759046,0.5775796223);(153.0915547,0.4254544381);(155.1072047,0.2055464651);(161.0602545,0.371099443);(161.09664,1.284690311);(163.0759046,0.758648248);(175.0759046,1.129029313);(177.0551691,0.3908259261);(177.0915547,3.010868561);(179.0708192,0.9270896243);(179.1072047,22.47906482);(181.0864693,1.752722543);(187.0759046,0.3435237);(191.0708192,0.6626293816);(193.0864693,0.3357881462);(205.0864693,6.886772646);(223.097034,45.50178761)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00273965,11.25821896);(43.01838972,3.569208531);(44.99765427,4.80144383);(55.01838972,0.7298666825);(59.01330434,33.43572858);(61.0289544,1.26410534);(69.03403978,0.9056541209);(107.0860754,1.527069028);(109.0289544,3.062748059);(123.0446045,2.706038488);(135.0446045,1.145693717);(135.08099,1.051239343);(137.0602545,1.357015963);(137.09664,1.423215397);(147.0446045,1.049986001);(149.0602545,1.859191783);(149.09664,1.076266566);(151.0759046,1.48509626);(155.1072047,0.8623743349);(161.0602545,0.8210385691);(161.09664,1.616038765);(163.0759046,2.794974377);(175.0759046,2.740032096);(177.0915547,3.375633596);(179.0708192,0.8312137671);(179.1072047,4.667447322);(181.0864693,1.616921261);(187.0759046,0.7216024354);(191.0708192,0.7312668557);(205.0864693,3.926261919);(223.097034,1.587408058)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
Alkenylresorcinol C19:0BarleyCereals and cereal products PublicationsShow
Alkenylresorcinol C19:0Common wheatCereals and cereal products PublicationsShow
Alkenylresorcinol C19:0RyeCereals and cereal products PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
5-(3,5-dihydroxyphenyl)pentanoic acid 5-(3,5-dihydroxyphenyl)pentanoic sulfatehumanurinehost metabolismNot AvailableNot AvailableNot AvailableC11H14O7S290.046023965 Publications
5-(3,5-dihydroxyphenyl)pentanoic acid 5-(3,5-dihydroxyphenyl)pentanoic glucuronidehumanurinehost metabolismNot AvailableNot AvailableNot Available Publications
Alkenylresorcinol C19:0 5-(3,5-dihydroxyphenyl)pentanoic acidhumanurinehost metabolismNot AvailableNot AvailableNot AvailableC12H16O4224.104858995 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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