precursor metabolite

Showing entry for Guvacine

Identification

PhytoHub ID
PHUB000841
Name
Guvacine
Systematic Name
Not Available
Synonyms
  • 1,2,5,6-tetrahydro-3-pyridinecarboxylic acid
  • 1,2,5,6-tetrahydronicotinic acid
CAS Number
498-96-4
Average Mass
127.143
Monoisotopic Mass
127.063328534
Chemical Formula
C6H9NO2
IUPAC Name
1,2,5,6-tetrahydropyridine-3-carboxylic acid
InChI Key
QTDZOWFRBNTPQR-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9)
SMILES
OC(=O)C1=CCCNC1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.08e+01 g/l
LogS (ALOGPS)
-0.62
LogP (ALOGPS)
-2.24
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
49.33
Refractivity
33.7972
Polarizability
12.847179589380715
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
9.767888308840712
pKa (strongest acidic)
3.571960410080911
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Alkaloids
Sub-class
Pyrrolidine and piperidine alkaloids

Taxonomy as Metabolite

Metabolite Family
N-containing compound metabolites
Metabolite Class
Alkaloid metabolites
Metabolite Sub-class
Pyrrolidines and piperidines (parent, host and microbial metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
GuvacineN-containing compoundsAlkaloidsPyrrolidine and piperidine alkaloidsShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Not Available
Super-class
Alkaloids and derivatives
Sub-class
Not Available
Direct Parent Name
Alkaloids and derivatives
Alternative Parent Names
["Amino acids", "Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Dialkylamines", "Hydrocarbon derivatives", "Hydropyridines", "Monocarboxylic acids and derivatives", "Organic oxides", "Organopnictogen compounds"]
External Descriptor Annotations
["Pyridine alkaloids", "alpha,beta-unsaturated monocarboxylic acid", "beta-amino acid", "pyridine alkaloid", "secondary amino compound", "tetrahydropyridine"]
Substituent Names
["Aliphatic heteromonocyclic compound", "Alkaloid or derivatives", "Amine", "Amino acid", "Amino acid or derivatives", "Azacycle", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Hydropyridine", "Monocarboxylic acid or derivatives", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Secondary aliphatic amine", "Secondary amine"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(25.00727602,1.824052323);(26.00252462,1.606743519);(27.02292522,2.6746437);(28.01817382,7.817697635);(29.02599842,2.392874807);(30.03382302,2.128780256);(39.02292522,2.01715642);(41.02599842,1.60893637);(41.03857442,3.428470882);(42.03382302,5.910294316);(53.02599842,1.773737097);(54.03382302,4.265557475);(55.04164762,2.947840069);(56.04947222,8.560707801);(57.05729682,1.897513065);(80.04947222,2.104481999);(81.05729682,4.757879147);(82.06512142,4.929613044);(83.07294602,4.696324521);(84.02057802,2.989194604);(85.02840262,1.825101847);(97.02840262,1.656357975);(98.02365122,1.913560819);(98.03622722,2.672276712);(99.03147582,2.401577526);(100.0393004,1.792267762);(109.0522109,3.915687894);(110.0600355,4.085893953);(112.0393004,2.141295897);(126.0549496,2.111872977);(127.0627742,5.151607591)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(41.03912516,0.5736889351);(42.03437413,0.0766311312);(43.05477522,0.1834091558);(51.0234751,0.0544928805);(52.01872406,0.104032966);(53.03912516,0.2578428521);(54.03437413,0.2359990434);(55.01838972,0.0415355715);(55.05477522,0.1243270374);(56.05002419,0.3967351979);(58.06567426,0.1046507557);(65.03912516,0.2898980614);(67.05477522,0.3299727265);(68.05002419,0.0532220951);(71.01330434,0.1116118366);(73.0289544,0.0793417936);(79.01838972,0.0818392925);(80.05002419,1.322850157);(81.03403978,0.1658877641);(82.06567426,13.88642003);(83.04968984,0.1494144078);(84.08132432,1.155432105);(87.04460446,0.0404297793);(97.0289544,0.4332658919);(99.04460446,1.401097991);(100.0398534,0.0661279607);(101.0602545,0.1435486577);(110.0605889,18.86991019);(111.0446045,2.841245831);(112.0398534,0.1219787615);(128.0711536,56.30315915)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(27.0234751,0.6311212099);(30.03437413,0.2701941699);(41.03912516,2.299571009);(42.03437413,0.3098467685);(43.05477522,1.870685882);(44.05002419,1.095219938);(53.03912516,0.9748633548);(54.03437413,3.111434258);(55.01838972,0.21433615);(56.05002419,6.454524954);(57.07042529,0.2689711128);(58.06567426,5.234197199);(65.03912516,1.29045833);(67.05477522,1.629017068);(68.05002419,0.986939577);(71.01330434,0.4835942704);(73.0289544,0.3125045957);(80.05002419,1.438262819);(81.03403978,0.7777003099);(82.06567426,16.57924179);(83.04968984,1.305781151);(84.08132432,5.15609337);(97.0289544,0.4010021009);(98.02420337,0.3521627145);(99.04460446,2.159129059);(100.0398534,0.563712004);(101.0602545,0.551216638);(102.0555035,0.4048749147);(110.0605889,21.01024);(111.0446045,4.106910017);(128.0711536,17.75619327)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(27.0234751,2.661657292);(29.03912516,0.8224392932);(30.03437413,0.4423282868);(31.05477522,0.3057812758);(41.03912516,4.262785053);(42.03437413,1.997939275);(43.05477522,0.6701394256);(44.05002419,0.4464193907);(51.0234751,4.382144748);(52.01872406,1.220929471);(53.03912516,9.924649681);(54.03437413,5.525665409);(55.01838972,1.053813578);(55.05477522,6.720307738);(56.05002419,12.5247594);(58.06567426,1.054452517);(59.04968984,0.4149147355);(65.03912516,3.931871371);(66.03437413,0.980432305);(67.05477522,4.110873534);(68.05002419,0.5870705348);(71.01330434,1.745102377);(73.0289544,0.3058143376);(80.05002419,9.420361345);(81.03403978,0.3796004449);(82.06567426,18.66653148);(83.04968984,0.3906375301);(84.08132432,3.263506359);(101.0602545,0.3318276748);(110.0605889,1.123510921);(111.0446045,0.3317332179)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(16.01872406,0.0135154353);(27.0234751,0.0182971433);(28.01872406,0.3533408461);(30.03437413,0.015489944);(39.0234751,0.0122576359);(42.03437413,0.1892529724);(44.99765427,0.0464451668);(51.0234751,0.0380765709);(52.01872406,0.0172413612);(53.03912516,0.1307979965);(54.03437413,0.0506373128);(56.05002419,0.5007906139);(65.03912516,0.2845592207);(66.03437413,0.0568206121);(68.99765427,0.0684202627);(71.01330434,0.0165092433);(78.03437413,0.0918584241);(80.05002419,0.8907036675);(81.03403978,0.0171330575);(82.06567426,28.37200152);(83.01330434,0.3656570862);(86.02420337,0.0204194116);(95.01330434,0.022105468);(97.0289544,1.212251864);(98.02420337,0.3069661585);(99.04460446,0.0443383485);(100.0398534,0.5173815816);(108.0449388,1.471260898);(109.0289544,1.344466935);(110.0242034,0.4518663335);(126.0555035,63.0591369)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(15.0234751,0.2925180361);(16.01872406,0.5591609894);(27.0234751,0.4446500098);(40.01872406,0.3292663417);(41.03912516,0.18064185);(42.03437413,0.4323455046);(44.99765427,0.1995075452);(53.00273965,0.1787042574);(53.03912516,0.3199320285);(54.03437413,0.3681818749);(55.05477522,0.1240445049);(56.05002419,0.5037579289);(59.01330434,0.2759166085);(65.03912516,0.1453994179);(66.03437413,0.5665093579);(68.99765427,0.578861347);(71.01330434,0.8857752286);(73.0289544,0.1857334629);(78.03437413,0.8066446553);(80.05002419,3.301102723);(82.06567426,59.76368284);(86.02420337,0.0852408136);(95.01330434,0.1284528783);(97.0289544,1.610613135);(98.02420337,0.0898446739);(99.04460446,0.1075322288);(100.0398534,0.0751522539);(108.0449388,1.495174007);(109.0289544,0.1216265796);(110.0242034,1.235268771);(126.0555035,24.60875814)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(15.0234751,0.5876560494);(25.00782503,1.005330759);(27.0234751,0.7373134363);(28.01872406,1.532442474);(29.03912516,0.6155582295);(30.03437413,0.4070338182);(40.01872406,6.295090638);(41.03912516,0.5181293859);(42.03437413,5.909054722);(44.99765427,3.801034796);(51.0234751,0.7182751913);(52.01872406,1.911160218);(53.00273965,1.338208644);(53.03912516,2.126572132);(54.03437413,5.742943519);(55.01838972,0.5073108411);(55.05477522,1.188070665);(56.05002419,5.298336992);(65.03912516,0.7917876743);(66.03437413,9.628724255);(68.01363868,0.4240198185);(68.99765427,1.215355511);(71.01330434,0.8984577061);(78.03437413,2.987025493);(80.05002419,4.101545697);(81.03403978,0.4430667914);(82.06567426,35.54812608);(98.02420337,0.4343725264);(108.0449388,1.436523771);(110.0242034,0.8832779408);(126.0555035,0.9681942201)

Food Sources

NameGroup
Areca nutNuts PublicationsShow

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
GuvacineAreca nutNuts PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Guvacine Guvacinehumansaliva, urineunchanged1h-3hNot AvailableNot AvailableC6H9NO2127.063328534 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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