PhytoHub: Showing entry for Arecaidine

Arecaidine

Identification

PhytoHub ID

PHUB000836

Name

Arecaidine

Systematic Name

Not Available

Synonyms

Arecaine

CAS Number

499-04-7

Average Mass

141.17

Monoisotopic Mass

141.078978598

Chemical Formula

C₇H₁₁NO₂

IUPAC Name

1-methyl-1,2,5,6-tetrahydropyridine-3-carboxylic acid

InChI Key

DNJFTXKSFAMXQF-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10)

SMILES

CN1CCC=C(C1)C(O)=O

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 5.10e+02 g/l
LogS (ALOGPS): 0.56
LogP (ALOGPS): -1.43
Hydrogen Acceptors: 3
Hydrogen Donors: 1
Rotatable Bond Count: 1
Polar Surface Area: 40.540000000000006
Refractivity: 39.0919
Polarizability: 14.893556170768797
Formal Charge: 0
Physiological Charge: 0
pKa (strongest basic): 9.111089325162386
pKa (strongest acidic): 3.589299986919647
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

External Links

PubChem: 10355
ChEBI: 2813
Chemistry Dashboard: DTXSID60198139
KNApSAcK: C00002019
FooDB (Compounds): FDB002197
PeakForestCompound: 000636
HMDB: HMDB0030352

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 Phytochemical	Family	Class	Sub-class
Arecaidine	N-containing compounds	Alkaloids	Pyrrolidine and piperidine alkaloids	Show 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", "Hydrocarbon derivatives", "Hydropyridines", "Monocarboxylic acids and derivatives", "Organic oxides", "Organopnictogen compounds", "Trialkylamines"]
External Descriptor Annotations: ["Pyridine alkaloids", "citraconoyl group"]
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", "Tertiary aliphatic amine", "Tertiary amine"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Ion Mode	Collision Energy Level	View	Peaks

Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,2.81504907);(26.01510062,1.722607699);(27.02292522,6.363987752);(28.01817382,1.994672105);(39.02292522,3.922300973);(41.03857442,5.619320354);(42.03382302,7.990908181);(43.04164762,1.961939036);(53.03857442,1.936089672);(56.04947222,1.846025416);(57.05729682,2.087069084);(58.06512142,2.861347696);(68.04947222,2.661358863);(69.05729682,1.832631253);(70.06512142,8.319903823);(71.07294602,2.225865102);(82.06512142,1.624295301);(84.02057802,4.016133074);(94.06512142,1.765550423);(95.07294602,4.487433866);(96.08077062,3.424760558);(97.02840262,1.740072115);(97.08859522,3.070051198);(98.03622722,3.112467255);(113.047125,1.756044091);(123.0678601,3.285442498);(124.0756847,3.292904731);(125.047125,1.517482919);(126.0549496,3.456323635);(140.0705988,3.534516771);(141.0784234,3.755445483)
Predicted GC-MS	GC-MS	Positive	Not Available	View Spectrum	(25.00727602,1.283597515);(27.02292522,1.025488088);(39.02292522,0.8833127131);(41.03857442,1.067892611);(42.03382302,1.396448995);(57.01550142,1.134293391);(58.06512142,1.517422238);(59.03115062,1.261057369);(70.06512142,4.404277403);(71.03115062,0.9225088899);(73.04679982,7.528670919);(75.02606472,2.503589839);(89.04171392,2.255377609);(95.07294602,1.734655834);(96.08077062,2.99510315);(97.08859522,1.644131223);(124.0756847,3.423068588);(140.0705988,1.73696046);(141.036628,1.310523047);(141.0784234,1.468470644);(142.086248,0.9903499855);(155.0522772,1.27261283);(156.0601018,1.115576666);(169.0679264,1.624809568);(170.075751,1.581780066);(185.0866488,0.8580932697);(197.0866488,1.032597917);(198.0944734,5.495379581);(199.0965182,0.8694029439);(212.1101226,2.618542116);(213.1179472,1.270173529)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,2.15016478);(26.01510062,1.118158418);(27.02292522,1.83250347);(28.01817382,1.388467251);(39.02292522,2.875981011);(41.03857442,2.007538583);(42.03382302,3.725214707);(43.04164762,1.102003408);(44.04947222,1.314231796);(56.04947222,1.531999371);(57.05729682,1.272359094);(58.06512142,1.84404967);(68.04947222,2.724123147);(69.05729682,1.288042443);(70.06512142,4.55036231);(71.07294602,1.141886855);(82.06512142,1.246813423);(84.02057802,2.097242826);(94.06512142,1.228978406);(95.07294602,3.123648718);(96.08077062,2.789206305);(97.02840262,1.579534731);(97.08859522,2.170429744);(98.03622722,2.468293104);(112.0393004,1.142768733);(113.047125,1.284667033);(123.0678601,3.265895053);(124.0756847,1.359386987);(126.0549496,2.853217957);(140.0705988,1.994579243);(141.0784234,2.745722231)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(25.00727602,2.15016478);(26.01510062,1.118158418);(27.02292522,1.83250347);(28.01817382,1.388467251);(39.02292522,2.875981011);(41.03857442,2.007538583);(42.03382302,3.725214707);(43.04164762,1.102003408);(44.04947222,1.314231796);(56.04947222,1.531999371);(57.05729682,1.272359094);(58.06512142,1.84404967);(68.04947222,2.724123147);(69.05729682,1.288042443);(70.06512142,4.55036231);(71.07294602,1.141886855);(82.06512142,1.246813423);(84.02057802,2.097242826);(94.06512142,1.228978406);(95.07294602,3.123648718);(96.08077062,2.789206305);(97.02840262,1.579534731);(97.08859522,2.170429744);(98.03622722,2.468293104);(112.0393004,1.142768733);(113.047125,1.284667033);(123.0678601,3.265895053);(124.0756847,1.359386987);(126.0549496,2.853217957);(140.0705988,1.994579243);(141.0784234,2.745722231)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(28.01872406,0.0790892784);(41.03912516,0.3576298659);(43.05477522,0.0971157644);(53.03912516,0.2505959213);(56.05002419,0.1005857976);(65.03912516,0.1264020611);(67.05477522,1.240229653);(68.05002419,0.1321467555);(69.07042529,0.7629860604);(70.06567426,0.1745839529);(71.01330434,0.0861571785);(79.01838972,0.1142713771);(80.05002419,0.078180553);(81.03403978,0.7249947671);(84.04493881,0.0761205342);(95.04968984,3.03800268);(96.08132432,9.67855003);(97.0289544,0.5150368753);(97.06533991,2.360463008);(98.02420337,0.0845571975);(98.09697438,0.8330792482);(99.04460446,0.6317597861);(102.0555035,0.0734047637);(108.0449388,0.1081038978);(111.0446045,1.681588795);(113.0602545,2.317260748);(114.0555035,0.1389804724);(115.0759046,0.5124621408);(124.0762389,32.57281157);(126.0555035,0.6457169432);(142.0868036,40.40713233)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(41.03912516,1.578856937);(43.05477522,0.8806878341);(44.05002419,1.795596787);(53.03912516,0.9886260491);(56.05002419,0.4155314729);(65.03912516,0.4520916793);(67.05477522,1.981294591);(68.05002419,0.8441117228);(69.07042529,0.7284869077);(70.06567426,4.394467842);(71.01330434,0.2833396331);(72.08132432,3.422998994);(79.01838972,1.850664598);(81.03403978,3.32750338);(82.06567426,0.9320614716);(84.04493881,0.4431506704);(95.04968984,1.288645858);(96.08132432,13.38126522);(97.0289544,1.258825501);(97.06533991,1.457174212);(98.06058888,0.4323594149);(98.09697438,3.622162303);(99.04460446,0.8320820329);(108.0449388,0.4343715616);(111.0446045,2.52352285);(113.0602545,1.397867521);(114.0555035,0.8012233446);(115.0759046,0.4363148556);(124.0762389,33.93793101);(126.0555035,0.6737088124);(142.0868036,13.20307493)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(27.0234751,0.901283493);(28.01872406,0.6107227469);(30.03437413,1.144885649);(41.03912516,10.6243791);(43.05477522,2.703964665);(44.05002419,3.040222074);(46.06567426,1.27950797);(51.0234751,2.71139271);(53.03912516,8.603178701);(54.03437413,2.332788834);(55.01838972,0.9789372055);(55.05477522,0.5502103923);(56.05002419,2.40954669);(65.03912516,2.774288501);(67.05477522,11.6668391);(68.05002419,1.988711366);(69.07042529,9.601269124);(70.06567426,8.064360608);(71.01330434,2.910090618);(79.01838972,1.362459028);(80.05002419,3.607407985);(81.03403978,2.624079266);(82.06567426,3.102754253);(84.04493881,0.6698977709);(95.04968984,2.801969739);(96.08132432,3.818543603);(97.0289544,0.9411930236);(97.06533991,3.150604895);(98.06058888,0.7120062114);(98.09697438,0.7357605437);(124.0762389,1.576744129)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.2165980492);(27.0234751,0.0168391058);(28.01872406,0.0577704224);(41.03912516,0.0235382898);(42.03437413,0.107072425);(44.05002419,0.0435627436);(44.99765427,0.0454545626);(51.0234751,0.0200557872);(53.03912516,0.0291201451);(65.03912516,0.079699992);(67.05477522,0.218031546);(68.05002419,0.0491231944);(68.99765427,0.0159247483);(69.07042529,0.011088628);(70.06567426,0.0648491158);(78.03437413,0.0173516025);(80.05002419,0.6927788022);(94.06567426,0.8687147533);(95.01330434,0.0386350473);(95.04968984,0.0716636525);(96.08132432,27.47415317);(97.0289544,0.275655363);(106.0292887,0.0313742071);(109.0289544,0.374625993);(111.0446045,0.7046110913);(112.0398534,0.1542492231);(113.0602545,0.31063577);(114.0555035,0.3332267094);(122.0605889,5.062119946);(124.0398534,0.7682128905);(140.0711536,61.82326303)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.2560799073);(27.0234751,0.0623772226);(28.01872406,0.2604524283);(41.03912516,0.0695453095);(42.03437413,0.1748636004);(44.99765427,0.1916301987);(52.01872406,0.1128754828);(53.00273965,0.3642095667);(53.03912516,0.0661309626);(54.03437413,0.1948711213);(56.05002419,0.0642568127);(67.05477522,0.2360090407);(68.05002419,0.7512108319);(68.99765427,0.6651444009);(70.06567426,0.8554825292);(71.01330434,0.7698133144);(73.0289544,0.2774482421);(78.03437413,0.075404165);(79.01838972,0.130836915);(80.05002419,6.603302696);(94.06567426,3.16676972);(95.01330434,0.3252470604);(96.08132432,52.11920751);(97.0289544,0.7638264242);(100.0398534,0.0669708398);(111.0446045,0.1670104108);(112.0398534,0.3805168978);(114.0555035,0.3389999696);(122.0605889,5.909884615);(124.0398534,1.381011662);(140.0711536,23.19861015)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(25.00782503,1.362975992);(27.0234751,0.7646137298);(28.01872406,1.268880472);(39.0234751,0.5145297135);(41.03912516,0.3613051701);(42.03437413,5.711756988);(44.05002419,1.212221946);(44.99765427,4.052813678);(52.01872406,0.653698193);(53.00273965,2.504699872);(53.03912516,0.9761657242);(54.03437413,1.751980987);(56.05002419,0.7935557126);(65.03912516,1.502516829);(67.05477522,4.293888896);(68.05002419,4.061810795);(68.99765427,1.84678566);(70.06567426,5.525677867);(71.01330434,1.259515356);(78.03437413,1.212375011);(80.05002419,25.19454146);(94.06567426,4.1974423);(95.04968984,0.3989676721);(96.08132432,22.49346333);(109.0289544,0.4248427872);(111.0446045,0.418693415);(112.0398534,0.8153005047);(114.0555035,0.5061898322);(122.0605889,1.653026295);(124.0398534,1.233163411);(140.0711536,1.032600395)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(122.06114,35.25);(122.06114,35.25);(122.06114,35.25);(122.06114,35.25);(122.06114,35.25);(140.0717,100.0);(140.0717,100.0);(140.0717,100.0);(140.0717,100.0);(140.0717,100.0);(140.0717,100.0);(140.0717,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(54.03492,11.34);(54.03492,11.34);(67.05532,9.26);(85.0295,34.26);(94.06622,75.83);(94.06622,75.83);(94.06622,75.83);(94.06622,75.83);(95.01385,9.39);(95.01385,9.39);(96.08187,100.0);(96.08187,100.0);(96.08187,100.0);(96.08187,100.0);(109.0295,20.85);(111.04515,46.73);(140.0717,75.7);(140.0717,75.7);(140.0717,75.7);(140.0717,75.7);(140.0717,75.7);(140.0717,75.7);(140.0717,75.7)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(42.03492,7.1);(44.05057,25.73);(44.9982,19.33);(78.03492,13.99);(78.03492,13.99);(80.05057,19.29);(80.05057,19.29);(94.06622,100.0);(94.06622,100.0);(94.06622,100.0);(94.06622,100.0);(96.08187,8.15);(96.08187,8.15);(96.08187,8.15);(96.08187,8.15);(138.05605,5.9);(138.05605,5.9);(138.05605,5.9);(138.05605,5.9)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(42.03383,4.31);(58.06513,5.13);(67.05423,4.68);(93.03349,5.06);(96.08078,19.07);(96.08078,19.07);(96.08078,19.07);(96.08078,19.07);(97.02841,4.9);(97.02841,4.9);(98.09643,5.98);(98.09643,5.98);(98.09643,5.98);(98.09643,5.98);(111.04406,13.22);(124.07569,16.95);(124.07569,16.95);(124.07569,16.95);(124.07569,16.95);(124.07569,16.95);(124.07569,16.95);(124.07569,16.95);(142.08626,100.0);(142.08626,100.0);(142.08626,100.0);(142.08626,100.0);(142.08626,100.0);(142.08626,100.0);(142.08626,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(44.04948,47.43);(53.03858,48.77);(58.06513,17.95);(67.05423,100.0);(70.06513,20.4);(70.06513,20.4);(79.01784,15.81);(79.01784,15.81);(81.03349,48.12);(81.03349,48.12);(94.06513,11.61);(94.06513,11.61);(94.06513,11.61);(94.06513,11.61);(95.04914,15.82);(96.08078,61.18);(96.08078,61.18);(96.08078,61.18);(96.08078,61.18);(97.02841,17.83);(97.02841,17.83);(99.04406,23.75);(99.04406,23.75);(111.04406,12.11);(113.05971,21.66);(124.07569,91.45);(124.07569,91.45);(124.07569,91.45);(124.07569,91.45);(124.07569,91.45);(124.07569,91.45);(124.07569,91.45);(142.08626,37.84);(142.08626,37.84);(142.08626,37.84);(142.08626,37.84);(142.08626,37.84);(142.08626,37.84);(142.08626,37.84)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(39.02293,8.76);(42.03383,17.85);(44.04948,100.0);(53.00219,8.32);(53.03858,34.31);(55.01784,8.98);(56.04948,20.61);(67.05423,73.33);(68.99711,9.32);(70.06513,13.93);(70.06513,13.93);(80.04948,8.8);(80.04948,8.8);(82.06513,10.04);(82.06513,10.04);(94.06513,11.81);(94.06513,11.81);(94.06513,11.81);(94.06513,11.81);(95.04914,9.4);(96.08078,58.26);(96.08078,58.26);(96.08078,58.26);(96.08078,58.26)

Food Sources

	Name	Group
	Areca nut	Nuts	Publications	Show

Food Sources of its Food Phytochemical(s)

	Food Phytochemical	Food Source	Food Source Group
	Arecaidine	Areca nut	Nuts	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

	Food Phytochemical		Metabolite	Species	Biofluids	Origin	TMax	CMax	Urinary Excretion	Formula	Monoisotopic mass
	Arecaidine		Arecaidine	human	saliva, urine	unchanged	1h-3h	Not Available	10-30%	C₇H₁₁NO₂	141.078978598		Publications

Inter-Individual Variations in Metabolism

	Food Phytochemical		Metabolite	Effect	Value

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Showing entry for Arecaidine