metabolite

Showing entry for Dimethylglycine

Identification

PhytoHub ID
PHUB002355
Name
Dimethylglycine
Systematic Name
2-(dimethylamino)acetic acid
Synonyms
  • 2-(dimethylamino)acetic acid
  • dimethylamino acetic acid
  • dimethylglycine
  • DMG
  • N-Methylsarcosine
  • N,-N-dimethyl glycine
  • N,N-dimethyglycine
  • N,N-dimethylglycine
CAS Number
1118-68-9
Average Mass
103.121
Monoisotopic Mass
103.063328534
Chemical Formula
C4H9NO2
IUPAC Name
2-(dimethylamino)acetic acid
InChI Key
FFDGPVCHZBVARC-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
SMILES
CN(C)CC(O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.39e+02 g/l
LogS (ALOGPS)
0.96
LogP (ALOGPS)
-1.70
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
40.540000000000006
Refractivity
26.0727
Polarizability
10.472395594382878
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
9.691600277978429
pKa (strongest acidic)
1.8808127451470076
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
N-containing compound metabolites
Class
Amino acid metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
GlycineN-containing compoundsAmino acidsNot AvailableShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Carboxylic acids and derivatives
Super-class
Organic acids and derivatives
Sub-class
Amino acids, peptides, and analogues
Direct Parent Name
Alpha amino acids
Alternative Parent Names
["Amino acids", "Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organopnictogen compounds", "Trialkylamines"]
External Descriptor Annotations
["N-methyl-amino acid", "N-methylglycines"]
Substituent Names
["Aliphatic acyclic compound", "Alpha-amino acid", "Amine", "Amino acid", "Carbonyl group", "Carboxylic acid", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Tertiary aliphatic amine", "Tertiary amine"]

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks
GC-MSGC-MSNot AvailableNot AvailableView Spectrum(70.0,0.081);(71.0,0.109);(72.0,0.255);(76.0,0.122);(77.0,0.264);(78.0,0.05);(79.0,0.093);(80.0,0.087);(81.0,0.003);(82.0,0.002);(83.0,0.002);(84.0,0.155);(85.0,0.025);(86.0,0.096);(87.0,0.01);(88.0,0.056);(89.0,0.034);(90.0,0.003);(91.0,0.002);(92.0,0.004);(93.0,0.012);(95.0,0.0);(96.0,0.0);(98.0,0.0);(99.0,0.003);(100.0,0.034);(101.0,0.11);(102.0,0.182);(103.0,0.291);(104.0,0.03);(105.0,0.003);(107.0,0.004);(108.0,0.0);(110.0,0.0);(113.0,0.0);(114.0,0.037);(115.0,0.014);(116.0,0.129);(117.0,0.179);(118.0,0.015);(120.0,0.0);(126.0,0.001);(127.0,0.003);(128.0,0.004);(129.0,0.002);(130.0,0.254);(131.0,0.018);(132.0,0.148);(133.0,0.007);(134.0,0.008);(144.0,0.009);(145.0,0.0);(146.0,0.031);(158.0,0.0);(160.0,1.0);(161.0,0.106);(162.0,0.031);(163.0,0.0);(174.0,0.009);(175.0,0.657);(176.0,0.072);(177.0,0.018);(178.0,0.0);(552.0,0.0)
GC-MSGC-MSNot AvailableNot AvailableView Spectrum(70.0,0.081);(71.0,0.109);(72.0,0.255);(76.0,0.122);(77.0,0.264);(78.0,0.05);(79.0,0.093);(80.0,0.087);(81.0,0.003);(82.0,0.002);(83.0,0.002);(84.0,0.155);(85.0,0.025);(86.0,0.096);(87.0,0.01);(88.0,0.056);(89.0,0.034);(90.0,0.003);(91.0,0.002);(92.0,0.004);(93.0,0.012);(95.0,0.0);(96.0,0.0);(98.0,0.0);(99.0,0.003);(100.0,0.034);(101.0,0.11);(102.0,0.182);(103.0,0.291);(104.0,0.03);(105.0,0.003);(107.0,0.004);(108.0,0.0);(110.0,0.0);(113.0,0.0);(114.0,0.037);(115.0,0.014);(116.0,0.129);(117.0,0.179);(118.0,0.015);(120.0,0.0);(126.0,0.001);(127.0,0.003);(128.0,0.004);(129.0,0.002);(130.0,0.254);(131.0,0.018);(132.0,0.148);(133.0,0.007);(134.0,0.008);(144.0,0.009);(145.0,0.0);(146.0,0.031);(158.0,0.0);(160.0,1.0);(161.0,0.106);(162.0,0.031);(163.0,0.0);(174.0,0.009);(175.0,0.657);(176.0,0.072);(177.0,0.018);(178.0,0.0);(552.0,0.0)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(15.02292522,0.8951880951);(17.03857442,0.8286223991);(29.00219012,0.4490602309);(41.00219012,0.4341777231);(41.02599842,0.8003770973);(42.03382302,5.011805844);(43.04164762,1.478240856);(43.98927962,2.136396025);(44.04947222,7.170647098);(44.99710422,8.987802466);(46.00492882,1.022768542);(47.01275342,0.4348762551);(57.05729682,2.985365126);(58.00492882,1.203131655);(58.06512142,41.31266866);(59.01275342,3.510892896);(59.06796386,1.588819008);(59.07294602,3.92310202);(60.02057802,0.8704452321);(61.02840262,0.5636055264);(62.03622722,0.2903638604);(63.04405182,0.3262158956);(68.04947222,0.2875727679);(84.04438632,0.7065843823);(85.05221092,1.647431442);(86.06003552,1.982592085);(87.03147582,0.3429308124);(88.03930042,1.211129535);(101.047125,0.7890842165);(102.0549496,3.182298866);(103.0627742,3.625803382)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(44.04947222,3.931893602);(57.05729682,1.024988229);(58.06512142,31.6501536);(59.03115062,1.218907478);(59.06796386,1.217214169);(59.07294602,1.511381045);(71.03115062,1.050339343);(73.01041552,0.9736283258);(73.04679982,10.00059194);(74.04796012,0.8557130137);(74.05462442,0.8506440044);(75.02606472,3.824843342);(86.06003552,2.141790131);(89.04171392,6.239783847);(90.04953852,1.583261983);(91.05736312,1.361447271);(102.0549496,1.468631528);(103.0627742,1.499887486);(104.0705988,1.011504152);(117.036628,1.583140552);(160.0788242,3.252788211);(174.0944734,0.9251835388);(175.102298,0.8375927161)
Predicted GC-MSGC-MSEiNot AvailableView Spectrum(42.03382302,4.651567138);(43.98927962,2.115094246);(44.04947222,6.842754692);(44.99710422,8.8821222);(57.05729682,2.956215633);(58.06512142,40.90726346);(59.01275342,3.467220933);(59.07294602,3.884796343);(102.0549496,3.116655088);(103.0627742,3.625321816)
Predicted GC-MSGC-MSPositiveNot AvailableView Spectrum(44.04947222,1.43743623);(55.05422362,0.9445232577);(57.01550142,1.122065553);(57.06987282,1.949863668);(58.06512142,18.75895063);(59.03115062,2.551324529);(59.06796386,0.7214391685);(59.07294602,0.896739692);(73.01041552,2.552615737);(75.02606472,9.44214502);(76.02688973,0.702941053);(76.03388932,0.8284882653);(77.04171392,2.664812928);(86.06003552,2.412096025);(102.0549496,1.503670609);(103.0209788,1.689931364);(103.0627742,1.454335992);(104.0705988,1.184819721);(115.0209788,1.075297497);(115.0937474,2.211983145);(117.036628,1.483828478);(117.0730123,1.599813812);(131.0886615,5.359736866);(146.063175,1.608651802);(159.0709996,0.7751506807);(160.0788242,5.509297149);(161.0805048,0.6849399126);(161.0866488,1.706156765);(162.0944734,0.8685776398);(201.1179472,0.7273930397);(202.1257718,1.514070425)
LC-MS/MSQuattro_QQQPositivelowView Spectrum(57.447,10.411);(58.201,100.0);(58.578,86.741);(103.441,11.721);(104.321,31.084);(104.572,22.517)
LC-MS/MSQuattro_QQQPositivemedView Spectrum(57.447,8.793);(58.201,100.0);(58.578,86.521);(104.447,6.407)
LC-MS/MSQuattro_QQQPositivehighView Spectrum(63.102,34.647);(74.914,100.0);(78.182,21.256);(99.671,82.144);(113.621,20.62);(120.91,22.528)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)PositiveNot AvailableView Spectrum(36.2,0.002002002);(40.1,0.001001001);(50.0,0.019019019);(58.1,0.0540540541);(68.8,0.001001001);(86.2,0.2342342342);(87.2,0.003003003);(104.0,1.0)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)PositiveNot AvailableView Spectrum(45.0,0.002002002);(55.9,0.001001001);(58.1,1.0);(69.1,0.016016016);(73.6,0.001001001);(85.3,0.002002002);(86.2,0.5685685686);(87.3,0.006006006);(104.1,0.1861861862)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)PositiveNot AvailableView Spectrum(40.9,0.005005005);(42.2,0.004004004);(43.1,0.006006006);(43.9,0.012012012);(45.2,0.005005005);(55.3,0.001001001);(56.3,0.005005005);(56.5,0.002002002);(58.3,1.0);(69.2,0.036036036);(86.2,0.2392392392);(104.0,0.002002002)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)PositiveNot AvailableView Spectrum(41.0,0.024024024);(42.2,0.044044044);(43.1,0.0660660661);(44.1,0.1171171171);(56.0,0.025025025);(58.1,1.0);(66.6,0.001001001);(69.3,0.024024024);(86.2,0.0610610611)
LC-MS/MSLC-ESI-QQ (API3000, Applied Biosystems)PositiveNot AvailableView Spectrum(29.8,0.016016016);(39.2,0.031031031);(40.8,0.0630630631);(42.2,0.3143143143);(43.1,0.2142142142);(43.9,0.5315315315);(56.1,0.0690690691);(58.3,1.0);(68.7,0.013013013);(170.7,0.0600600601)
LC-MS/MSLC-ESI-QTOF (UPLC Q-Tof Premier, Waters)PositiveNot AvailableView Spectrum(58.0661,0.6706706707);(104.0711,1.0)
LC-MS/MSLC-ESI-QTOF (UPLC Q-Tof Premier, Waters)PositiveNot AvailableView Spectrum(58.0677,1.0);(104.0711,0.1441441441)
LC-MS/MSLC-ESI-QTOF (UPLC Q-Tof Premier, Waters)PositiveNot AvailableView Spectrum(58.0664,0.6086086086);(104.0711,1.0)
LC-MS/MSLC-ESI-QTOF (UPLC Q-Tof Premier, Waters)PositiveNot AvailableView Spectrum(58.0652,1.0);(104.0711,0.2552552553)
LC-MS/MSLC-ESI-QTOF (UPLC Q-Tof Premier, Waters)NegativeNot AvailableView Spectrum(102.0555,1.0)
LC-MS/MSLC-ESI-QTOFnegativeNot AvailableView Spectrum(102.0555,11.9)
LC-MS/MSLC-ESI-QQpositiveNot AvailableView Spectrum(36.2,0.193227);(40.1,0.01017);(50.0,1.928879);(58.1,5.410353);(68.8,0.03051);(86.2,23.377064);(87.2,0.325435);(104.0,100.0)
LC-MS/MSLC-ESI-QQpositiveNot AvailableView Spectrum(45.0,0.188064);(55.9,0.125376);(58.1,100.0);(69.1,1.642427);(73.6,0.087763);(85.3,0.175527);(86.2,56.832999);(87.3,0.614343);(104.1,18.618355)
LC-MS/MSLC-ESI-QQpositiveNot AvailableView Spectrum(40.9,0.481713);(42.2,0.392507);(43.1,0.570919);(43.9,1.17752);(45.2,0.499554);(55.3,0.053524);(56.3,0.517395);(56.5,0.160571);(58.3,100.0);(69.2,3.586084);(86.2,23.942908);(104.0,0.249777)
LC-MS/MSLC-ESI-QQpositiveNot AvailableView Spectrum(41.0,2.41206);(42.2,4.422111);(43.1,6.633166);(44.1,11.758794);(56.0,2.462312);(58.1,100.0);(66.6,0.100503);(69.3,2.361809);(86.2,6.080402)
LC-MS/MSLC-ESI-QQpositiveNot AvailableView Spectrum(29.8,1.572327);(39.2,3.144654);(40.8,6.289308);(42.2,31.446541);(43.1,21.383648);(43.9,53.144654);(56.1,6.918239);(58.3,100.0);(68.7,1.257862);(170.7,5.974843)
LC-MS/MSLC-ESI-QTOFpositiveNot AvailableView Spectrum(58.0661,67.110951);(104.0711,100.0)
LC-MS/MSLC-ESI-QTOFpositiveNot AvailableView Spectrum(58.0677,26.86);(104.0711,3.864)
LC-MS/MSLC-ESI-QTOFpositiveNot AvailableView Spectrum(58.0664,60.837029);(104.0711,100.0)
LC-MS/MSLC-ESI-QTOFpositiveNot AvailableView Spectrum(58.0652,18.71);(104.0711,4.772)
LC-MS/MSLinear Ion TrappositiveNot AvailableView Spectrum(57.867394,100.0)
LC-MS/MSLinear Ion TrappositiveNot AvailableView Spectrum(54.830511,0.597774);(64.850437,0.388092);(76.814247,0.474232);(78.854985,7.663227);(88.853376,1.338233);(90.870185,1.365901);(92.897142,64.695088);(102.807858,4.896926);(104.923183,10.250158);(105.863526,0.65719);(116.788024,0.409034)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(30.03018,2.4);(42.02994,48.5);(43.03808,58.8);(44.0453,47.7);(45.053,4.9);(56.04808,4.9);(57.04915,2.1);(58.06137,100.0)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(44.99749,9.8);(92.79088,1.1);(102.05636,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(42.03336,4.9);(43.04016,1.04);(44.04957,1.04);(58.06533,100.0)
LC-MS/MSNot AvailableNegativeNot AvailableView Spectrum(71.01413,100.0);(71.68165,13.1);(102.05382,57.3)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(58.06515,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(58.0652,100.0);(104.0711,25.51)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(58.0677,100.0);(104.0711,14.39)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(58.06524,100.0);(104.07054,14.7)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(42.03339,39.9);(43.04193,25.3);(44.04927,27.4);(56.04916,5.9);(57.05693,1.8);(58.0652,100.0)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(58.06115,100.0);(104.06583,15.4)
LC-MS/MSNot AvailablePositiveNot AvailableView Spectrum(41.0351,2.0);(42.02989,1.8);(43.0378,2.2);(58.06122,100.0)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(17.03912516,0.0078283339);(19.01838972,0.0823710991);(28.01872406,0.0091103685);(43.01838972,0.0739478587);(44.05002419,0.394004492);(44.99765427,0.293603262);(60.08132432,4.961670661);(61.0289544,0.5039316347);(70.02928875,0.0442462194);(72.0085533,0.0098198418);(86.06058888,4.273457648);(88.03985343,1.150013805);(104.0711536,88.19599478)
Predicted LC-MS/MSNot AvailablePositivemedView Spectrum(17.03912516,0.0026481119);(19.01838972,0.2465493052);(28.01872406,0.0174440167);(43.01838972,0.7466446003);(44.05002419,3.814894739);(44.99765427,0.2583900213);(60.08132432,7.838894411);(61.0289544,1.66643278);(70.02928875,0.3368324021);(72.0085533,0.0142751775);(86.06058888,14.2528953);(88.03985343,3.080978438);(104.0711536,67.72312069)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(17.03912516,0.3555997328);(19.01838972,0.2199613313);(28.01872406,1.491972996);(43.01838972,4.841567319);(44.05002419,31.37014439);(44.99765427,4.638948565);(60.08132432,36.96444239);(61.0289544,2.188074879);(70.02928875,1.128038346);(72.0085533,0.703604805);(86.06058888,5.851387683);(88.03985343,5.517327218);(104.0711536,4.72893035)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(15.0234751,0.2604113613);(17.00273965,0.0513989168);(41.00273965,0.0320892518);(42.03437413,2.433946238);(58.06567426,18.54960616);(59.01330434,0.7360220234);(68.01363868,0.0032688306);(69.99290324,0.0033551004);(84.04493881,1.593449575);(86.02420337,0.5279034319);(102.0555035,75.80854911)
Predicted LC-MS/MSNot AvailableNegativemedView Spectrum(15.0234751,0.3714250587);(17.00273965,0.1975068833);(41.00273965,0.0791043754);(42.03437413,3.438771497);(58.06567426,32.770511);(59.01330434,1.003559131);(68.01363868,0.0201943222);(69.99290324,0.0139267923);(84.04493881,1.063281384);(86.02420337,1.766734057);(102.0555035,59.2749855)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(15.0234751,1.840943101);(17.00273965,0.6157296055);(41.00273965,10.92448075);(42.03437413,7.938262552);(58.06567426,15.78166769);(59.01330434,39.27278015);(68.01363868,0.4061666658);(69.99290324,0.9000100245);(84.04493881,5.953340488);(86.02420337,5.727197035);(102.0555035,10.63942194)
Predicted LC-MS/MSNot AvailableNegativelowView Spectrum(102.05605,100.0)
Predicted LC-MS/MSNot AvailableNegativemediumView Spectrum(102.05605,100.0)
Predicted LC-MS/MSNot AvailableNegativehighView Spectrum(41.00329,100.0);(42.03492,23.58);(44.9982,92.07);(59.01385,61.01);(102.05605,23.31)
Predicted LC-MS/MSNot AvailablePositivelowView Spectrum(58.06513,100.0);(104.0706,30.78)
Predicted LC-MS/MSNot AvailablePositivemediumView Spectrum(58.06513,100.0)
Predicted LC-MS/MSNot AvailablePositivehighView Spectrum(41.00219,7.36);(42.03383,12.38);(44.04948,69.73);(58.06513,100.0)

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
GlycineCommon beanPulses and beans PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Glycine DimethylglycinehumanurineunknownNot AvailableNot AvailableNot AvailableC4H9NO2103.063328534 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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