PhytoHub: Showing entry for Gramine

Gramine

Identification

PhytoHub ID

PHUB000776

Name

Gramine

Systematic Name

Not Available

Synonyms

3-(Dimethylaminomethyl)indole
Donaxine
Doramine

CAS Number

Not Available

Average Mass

174.247

Monoisotopic Mass

174.115698459

Chemical Formula

C₁₁H₁₄N₂

IUPAC Name

[(1H-indol-3-yl)methyl]dimethylamine

InChI Key

OCDGBSUVYYVKQZ-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3

SMILES

CN(C)CC1=CNC2=CC=CC=C12

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 3.43e+00 g/l
LogS (ALOGPS): -1.71
LogP (ALOGPS): 2.01
Hydrogen Acceptors: 1
Hydrogen Donors: 1
Rotatable Bond Count: 2
Polar Surface Area: 19.03
Refractivity: 55.687200000000004
Polarizability: 20.240085262918186
Formal Charge: 0
Physiological Charge: 1
pKa (strongest basic): 8.985716789273653
pKa (strongest acidic): 15.973408350193873
Number of Rings: 2
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: Yes
Veber's Rule: Yes
MDDR-like Rule: No

External Links

ChEBI: 28948
PubChem: 6890
Chemistry Dashboard: DTXSID3058955
KNApSAcK: C00001411
MetaboLights: MTBLC28948
FooDB (Compounds): FDB014498
PeakForestCompound: 000601

Taxonomy as Food Phytochemical

Family: N-containing compounds
Class: Amines
Sub-class: Not Available

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Indoles and derivatives
Super-class: Organoheterocyclic compounds
Sub-class: Indoles
Direct Parent Name: 3-alkylindoles
Alternative Parent Names: ["Aralkylamines", "Azacyclic compounds", "Benzenoids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organopnictogen compounds", "Substituted pyrroles", "Trialkylamines"]
External Descriptor Annotations: ["Indole alkaloids", "aminoalkylindole", "indole alkaloid"]
Substituent Names: ["3-alkylindole", "Amine", "Aralkylamine", "Aromatic heteropolycyclic compound", "Azacycle", "Benzenoid", "Heteroaromatic compound", "Hydrocarbon derivative", "Organic nitrogen compound", "Organonitrogen compound", "Organopnictogen compound", "Pyrrole", "Substituted pyrrole", "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	(30.03382302,0.9758465716);(39.02292522,2.048627659);(42.03382302,2.249104669);(43.04164762,1.500073358);(44.04947222,6.021693746);(49.00727602,1.02958836);(58.06512142,5.33345419);(93.05729682,0.9776554401);(103.0542236,1.227069834);(117.0572968,2.899456489);(118.0651214,1.461127665);(120.0681946,1.906484884);(129.0572968,3.061648464);(130.0651214,23.49087471);(131.06829,2.481150746);(131.072946,2.595609187);(132.0807706,2.281730187);(134.0838438,0.9814853557);(143.072946,1.159716984);(144.0681946,1.376586839);(145.0885952,1.28306229);(146.0838438,2.440768914);(146.0964198,2.585005808);(147.1042444,2.781248305);(148.099493,1.705296302);(148.112069,1.131626097);(158.0838438,4.159419298);(159.0916684,7.154652241);(173.1073176,3.433952856);(174.1151422,7.298324473);(175.1181934,0.9676580722)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(28.01817382,0.7866308888);(30.03382302,1.308237655);(39.02292522,0.9567813371);(42.03382302,1.592829348);(43.04164762,1.184079055);(44.04947222,7.033677314);(45.05729682,2.451091272);(46.06512142,1.66982968);(58.06512142,3.856769507);(93.05729682,1.061022757);(94.06512142,0.6784563863);(117.0572968,1.979753261);(118.0651214,0.9976601723);(120.0681946,1.008157625);(128.0494722,0.9464061544);(129.0572968,2.26176947);(130.0651214,17.51145492);(131.06829,1.849593085);(131.072946,2.237176171);(132.0807706,1.938553548);(144.0681946,1.030663195);(145.0885952,0.6688539642);(146.0838438,1.694501295);(146.0964198,1.213783917);(147.1042444,1.047240722);(148.099493,1.128775205);(158.0838438,2.836291227);(159.0916684,5.547084064);(160.0946795,0.6708773707);(173.1073176,2.387712182);(174.1151422,4.724884077)
Predicted GC-MS	GC-MS	Ei	Not Available	View Spectrum	(28.01817382,0.7866308888);(30.03382302,1.308237655);(39.02292522,0.9567813371);(42.03382302,1.592829348);(43.04164762,1.184079055);(44.04947222,7.033677314);(45.05729682,2.451091272);(46.06512142,1.66982968);(58.06512142,3.856769507);(93.05729682,1.061022757);(94.06512142,0.6784563863);(117.0572968,1.979753261);(118.0651214,0.9976601723);(120.0681946,1.008157625);(128.0494722,0.9464061544);(129.0572968,2.26176947);(130.0651214,17.51145492);(131.06829,1.849593085);(131.072946,2.237176171);(132.0807706,1.938553548);(144.0681946,1.030663195);(145.0885952,0.6688539642);(146.0838438,1.694501295);(146.0964198,1.213783917);(147.1042444,1.047240722);(148.099493,1.128775205);(158.0838438,2.836291227);(159.0916684,5.547084064);(160.0946795,0.6708773707);(173.1073176,2.387712182);(174.1151422,4.724884077)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(128.002691,66.865578);(129.017338,22.456828);(130.034343,46.167027);(146.028851,8.66144);(158.054861,2.036001);(173.127755,0.616794)
LC-MS/MS	Linear Ion Trap	negative	Not Available	View Spectrum	(127.977033,1.706124);(128.97326,27.045705);(129.991196,56.107404);(130.95544,1.021257);(143.979282,0.644572);(145.981128,100.0);(157.987632,4.115977);(173.057143,1.378393)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(45.9,1.761053);(60.1,0.027806);(71.0,0.166837);(74.1,0.120493);(78.4,0.111224);(78.9,0.101956);(83.1,0.481972);(85.1,0.037075);(88.1,0.185374);(89.0,0.083418);(96.8,0.092687);(98.5,0.07415);(101.8,0.055612);(103.2,0.046343);(107.0,0.120493);(110.7,0.101956);(115.1,0.13903);(120.8,0.250255);(122.0,0.129762);(129.3,0.064881);(130.0,100.0);(140.4,0.148299);(142.8,0.685884);(157.3,0.417091);(158.0,4.393364);(175.1,31.847252)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(39.2,0.103767);(46.2,3.891252);(63.1,0.072637);(64.8,0.041507);(70.1,0.114143);(72.1,0.051883);(73.9,0.072637);(75.6,0.051883);(80.7,0.051883);(82.9,0.15565);(84.1,0.06226);(84.3,0.06226);(85.9,0.041507);(88.3,0.695237);(92.9,0.051883);(93.8,0.020753);(96.2,0.041507);(97.2,0.06226);(101.8,0.06226);(112.0,0.134897);(115.0,0.06226);(116.3,0.21791);(121.3,0.051883);(125.0,0.114143);(128.9,0.06226);(130.1,100.0);(140.4,0.207533);(142.6,0.051883);(156.9,0.083013);(158.1,1.940438);(175.3,0.37356)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(41.2,0.172389);(46.0,3.361586);(56.1,0.071829);(57.1,0.272949);(62.6,0.028732);(70.2,0.387875);(70.4,0.071829);(72.2,0.071829);(76.9,0.387875);(83.0,0.071829);(83.4,0.114926);(86.1,0.229852);(88.2,0.703922);(95.6,0.043097);(98.7,0.043097);(101.7,0.359144);(103.1,2.370349);(104.6,0.086195);(106.0,0.071829);(127.8,0.905042);(130.1,100.0);(145.9,0.114926);(158.4,0.244218)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(46.0,3.600129);(56.0,0.192864);(69.9,0.8036);(77.0,16.650595);(84.0,0.450016);(85.9,0.225008);(92.0,0.064288);(95.0,1.157184);(101.2,0.16072);(101.9,1.510768);(102.9,35.87271);(105.2,0.192864);(105.7,0.096432);(128.0,5.753777);(129.5,1.76792);(130.1,100.0);(146.1,0.675024)
LC-MS/MS	LC-ESI-QQ	positive	Not Available	View Spectrum	(46.0,3.905674);(55.9,0.221076);(72.8,0.73692);(76.9,100.0);(79.4,0.147384);(95.3,5.084746);(101.0,0.957996);(102.1,5.305822);(102.9,41.046426);(128.2,5.674282);(129.2,0.663228);(130.0,29.182019)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(130.007484,100.0);(134.003603,0.830349);(158.058788,6.605127)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(129.953194,100.0)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(60.855384,0.309772);(62.828321,0.057262);(67.853792,0.077954);(90.89186,0.096601);(102.939777,1.146357);(118.893517,1.634058);(120.970592,0.068603);(124.861614,0.162114);(133.784633,0.077801);(134.858402,0.289253);(136.000003,0.059296);(136.796184,0.19183);(138.000003,0.067456);(138.906052,0.335123);(140.9359,0.119234);(150.951831,0.208489);(151.917845,1.576859);(152.8596,0.296362);(153.909163,0.220258);(154.833336,0.179486);(156.000003,0.146832);(156.876347,0.081315);(157.501085,0.061838);(158.083337,0.066799);(164.916644,0.411509);(165.583337,0.088671);(165.833337,0.160521);(166.250003,0.214533);(166.866974,2.808315);(167.750004,0.057527);(168.16667,0.09916);(169.004618,0.577437);(169.956861,0.25571);(170.333337,0.068458);(170.822687,0.085912);(176.91667,0.070426);(179.009386,1.049432);(180.083445,0.287304);(181.985223,0.353322);(182.809802,0.272977);(184.783964,0.819452);(189.814223,0.204027);(196.938719,11.36299)
LC-MS/MS	Linear Ion Trap	positive	Not Available	View Spectrum	(81.866559,3.385438);(134.863843,100.0);(152.083336,3.108232);(152.713955,18.586646);(153.946299,0.689041);(164.877279,1.953305);(167.890093,0.545724);(170.66667,0.817149);(182.873323,24.472899);(184.901263,1.516744);(194.96576,1.114183);(200.616796,0.807587);(212.897127,31.379426)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(72.93968,14.4);(77.03916,16.0);(130.06699,100.0);(131.0735,31.2)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(130.07372,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(105.63367,2.5);(130.06425,100.0);(131.06769,3.1);(132.07179,3.2);(134.96376,2.8);(169.32574,3.2);(173.11278,3.5)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(103.0547,7.5);(130.06572,100.0);(131.06831,12.4);(134.05295,5.5)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(130.0654,100.0);(131.07127,4.5);(157.06996,4.8)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(103.05404,5.6);(128.05437,4.8);(130.06519,100.0);(131.06828,5.6);(158.95537,5.6)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(104.05383,43.6);(130.06357,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(77.04049,67.7);(130.07353,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(130.06403,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(51.81393,14.1);(103.05647,15.3);(130.06583,100.0)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(130.05074,11.8);(130.06445,100.0);(132.06905,9.5)
LC-MS/MS	Not Available	Positive	Not Available	View Spectrum	(116.97427,2.9);(130.06693,100.0);(131.06723,22.5);(173.11714,2.8);(175.12878,2.5)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(30.03437413,0.0086495117);(44.05002419,0.0750493313);(46.06567426,0.1772147019);(51.0234751,0.0420709835);(52.01872406,0.0006542693);(53.03912516,0.0400263726);(60.08132432,0.0771791532);(70.06567426,0.0005630951);(79.05477522,0.0086177889);(80.05002419,0.0007131408);(81.07042529,0.005874059);(90.03437413,0.0001193988);(92.05002419,0.0085916624);(94.06567426,0.0006330403);(96.08132432,0.0003108961);(103.0547752,0.0924068634);(104.0500242,0.0103044378);(105.0704253,0.0027457204);(116.0500242,0.4673625862);(120.0813243,0.0007146283);(123.0922234,0.0671134769);(125.1078734,0.0111143093);(130.0656743,28.96566184);(132.0813243,3.083412981);(143.0609232,0.0073072236);(146.0969744,1.06019116);(147.0922234,0.0198538959);(148.1126244,0.2887905173);(149.1078734,0.075224268);(159.0922234,0.9930350924);(175.1235235,64.4084936)
Predicted LC-MS/MS	Not Available	Positive	med	View Spectrum	(30.03437413,0.0231158957);(44.05002419,0.2409689711);(46.06567426,0.255262095);(51.0234751,0.0418682851);(52.01872406,0.0102268719);(53.03912516,0.0115560482);(60.08132432,0.0866567865);(70.06567426,0.0440314038);(79.05477522,0.1249707318);(80.05002419,0.0118475256);(81.07042529,0.0303748496);(90.03437413,0.0147860265);(92.05002419,0.1588176846);(96.08132432,0.0042615604);(103.0547752,1.118410315);(104.0500242,0.3093060297);(105.0704253,0.1854564257);(116.0500242,5.768550265);(118.0656743,0.0056344297);(120.0813243,0.0105419859);(123.0922234,0.0695496326);(125.1078734,0.0093613184);(130.0656743,46.96839462);(132.0813243,5.571775872);(143.0609232,0.006606284);(146.0969744,2.971205474);(147.0922234,0.2702073946);(148.1126244,6.360537393);(149.1078734,0.7044626349);(159.0922234,1.6320446);(175.1235235,26.97921059)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(30.03437413,0.1969724933);(44.05002419,1.419948237);(46.06567426,0.5157076154);(51.0234751,2.05226934);(52.01872406,0.2316160649);(53.03912516,0.2504404343);(60.08132432,0.7333460602);(66.03437413,0.2045457143);(70.06567426,0.1682597514);(79.05477522,1.667854084);(80.05002419,0.4934597563);(81.07042529,0.3211778902);(90.03437413,1.059458324);(92.05002419,0.139447217);(94.06567426,0.137687894);(103.0547752,16.90319979);(104.0500242,3.10184554);(105.0704253,0.4247908956);(116.0500242,16.2213811);(118.0656743,0.1822741105);(120.0813243,0.3382571967);(123.0922234,0.5494184191);(125.1078734,0.3355416188);(130.0656743,40.41743393);(132.0813243,5.649733335);(143.0609232,0.1955345921);(146.0969744,2.324613693);(148.1126244,0.9647674887);(149.1078734,0.6157632043);(159.0922234,1.537237147);(175.1235235,0.64601706)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(15.0234751,0.2765140205);(26.003074,0.0034839329);(28.01872406,0.3633390112);(42.03437413,0.2563125148);(44.05002419,3.514272606);(58.06567426,0.0775015708);(64.01872406,0.0001722893);(82.06567426,0.0018726771);(88.01872406,0.0001380765);(90.03437413,0.0008984786);(93.04527316,0.0056289041);(95.06092322,0.0100375195);(101.0391252,0.0027524286);(103.0547752,0.0032080643);(104.0500242,0.0009553101);(105.0452732,0.0001627891);(107.0609232,0.0006207457);(114.0343741,0.3476864531);(121.0765733,0.0941228439);(123.0922234,0.0137747341);(128.0500242,1.259508315);(130.0656743,1.617774758);(131.0609232,0.0002691332);(141.0452732,0.0037682952);(144.0813243,0.0623030758);(145.0765733,0.016351723);(146.0969744,0.1432730603);(147.0922234,0.2199684894);(157.0765733,0.6152654715);(173.1078734,91.08806271)
Predicted LC-MS/MS	Not Available	Negative	med	View Spectrum	(15.0234751,0.3439169228);(26.003074,0.0128232792);(28.01872406,0.4440319243);(42.03437413,0.8843997236);(44.05002419,3.373435868);(58.06567426,1.089727441);(64.01872406,0.0012086322);(82.06567426,0.0329302875);(88.01872406,0.0038851519);(90.03437413,0.0441644443);(93.04527316,0.0102005468);(95.06092322,0.11791083);(101.0391252,0.1766581042);(103.0547752,0.0318334957);(104.0500242,0.018628526);(105.0452732,0.0011262325);(107.0609232,0.0034262993);(114.0343741,1.599808328);(121.0765733,0.1450735298);(123.0922234,0.0603972363);(128.0500242,6.359244158);(130.0656743,7.103176574);(131.0609232,0.00394566);(141.0452732,0.0175167397);(144.0813243,0.8718624074);(145.0765733,0.2728348369);(146.0969744,1.20493443);(147.0922234,0.722416529);(157.0765733,2.982401773);(173.1078734,72.06608009)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(15.0234751,1.479547765);(26.003074,0.3248683848);(28.01872406,8.099215414);(42.03437413,6.498522499);(44.05002419,17.69284396);(58.06567426,7.9818591);(64.01872406,0.5851245718);(82.06567426,0.2006245399);(88.01872406,0.831935502);(90.03437413,0.2798252275);(93.04527316,0.3044879979);(95.06092322,0.701594437);(101.0391252,0.9172633421);(103.0547752,0.257339616);(104.0500242,0.3747661321);(105.0452732,0.2325333156);(107.0609232,0.3624360379);(114.0343741,19.93190145);(121.0765733,1.575233123);(123.0922234,0.3178645345);(128.0500242,3.786316695);(130.0656743,5.153162288);(131.0609232,0.5650773273);(141.0452732,0.6764215902);(144.0813243,0.572692736);(145.0765733,1.81827839);(146.0969744,0.7422390232);(147.0922234,3.891562858);(157.0765733,5.670113264);(173.1078734,8.174348884)
Predicted LC-MS/MS	Not Available	Positive	low	View Spectrum	(130.06513,35.25);(130.06513,35.25);(130.06513,35.25);(130.06513,35.25);(130.06513,35.25);(130.06513,35.25);(130.06513,35.25);(130.06513,35.25);(130.06513,35.25);(175.12297,100.0);(175.12297,100.0);(175.12297,100.0);(175.12297,100.0);(175.12297,100.0);(175.12297,100.0);(175.12297,100.0);(175.12297,100.0);(175.12297,100.0);(175.12297,100.0)
Predicted LC-MS/MS	Not Available	Positive	medium	View Spectrum	(44.04948,23.84);(58.06513,29.34);(118.06513,27.57);(118.06513,27.57);(118.06513,27.57);(118.06513,27.57);(118.06513,27.57);(118.06513,27.57);(118.06513,27.57);(118.06513,27.57);(118.06513,27.57);(130.06513,100.0);(130.06513,100.0);(130.06513,100.0);(130.06513,100.0);(130.06513,100.0);(130.06513,100.0);(130.06513,100.0);(130.06513,100.0);(130.06513,100.0);(175.12297,76.5);(175.12297,76.5);(175.12297,76.5);(175.12297,76.5);(175.12297,76.5);(175.12297,76.5);(175.12297,76.5);(175.12297,76.5);(175.12297,76.5);(175.12297,76.5)
Predicted LC-MS/MS	Not Available	Positive	high	View Spectrum	(58.06513,7.45);(70.06513,13.26);(77.03858,15.68);(79.05423,16.3);(79.05423,16.3);(81.06988,15.89);(81.06988,15.89);(82.06513,9.06);(91.05423,100.0);(92.04948,12.91);(92.04948,12.91);(92.04948,12.91);(101.03858,23.6);(103.05423,21.66);(106.06513,9.41);(108.08078,7.88);(108.08078,7.88);(116.04948,54.69);(116.04948,54.69);(116.04948,54.69);(116.04948,54.69);(116.04948,54.69);(116.04948,54.69);(116.04948,54.69);(116.04948,54.69);(118.06513,56.88);(118.06513,56.88);(118.06513,56.88);(118.06513,56.88);(118.06513,56.88);(118.06513,56.88);(118.06513,56.88);(118.06513,56.88);(118.06513,56.88);(130.06513,38.41);(130.06513,38.41);(130.06513,38.41);(130.06513,38.41);(130.06513,38.41);(130.06513,38.41);(130.06513,38.41);(130.06513,38.41);(130.06513,38.41);(132.08078,12.78);(132.08078,12.78);(132.08078,12.78);(132.08078,12.78);(132.08078,12.78);(132.08078,12.78);(132.08078,12.78);(132.08078,12.78);(132.08078,12.78);(132.08078,12.78);(132.08078,12.78)
Predicted LC-MS/MS	Not Available	Negative	low	View Spectrum	(116.05057,38.84);(116.05057,38.84);(116.05057,38.84);(116.05057,38.84);(116.05057,38.84);(116.05057,38.84);(116.05057,38.84);(116.05057,38.84);(116.05057,38.84);(173.10842,100.0);(173.10842,100.0);(173.10842,100.0);(173.10842,100.0);(173.10842,100.0);(173.10842,100.0);(173.10842,100.0);(173.10842,100.0)
Predicted LC-MS/MS	Not Available	Negative	medium	View Spectrum	(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(128.05057,11.54);(128.05057,11.54);(128.05057,11.54);(171.09277,23.34);(173.10842,76.62);(173.10842,76.62);(173.10842,76.62);(173.10842,76.62);(173.10842,76.62);(173.10842,76.62);(173.10842,76.62);(173.10842,76.62)
Predicted LC-MS/MS	Not Available	Negative	high	View Spectrum	(44.05057,7.71);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(116.05057,100.0);(128.05057,11.85);(128.05057,11.85);(128.05057,11.85)

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for Gramine