Gentianine
precursor
Showing entry for Gentianine
Identification
- PhytoHub ID
- PHUB000828
- Name
- Gentianine
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 175.187
- Monoisotopic Mass
- 175.063328534
- Chemical Formula
- C10H9NO2
- IUPAC Name
- 5-ethenyl-1H,3H,4H-pyrano[3,4-c]pyridin-1-one
- InChI Key
- DFNZYFAJQPLJFI-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2
- SMILES
C=CC1=C2CCOC(=O)C2=CN=C1
- Structure
Structure for Gentianine
Calculated Properties
- Solubility (ALOGPS)
- 1.94e+01 g/l
- LogS (ALOGPS)
- -0.96
- LogP (ALOGPS)
- 1.01
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 1
- Polar Surface Area
- 39.19
- Refractivity
- 48.92230000000001
- Polarizability
- 17.60961452681183
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 3.0113062502608607
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 2
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- Yes
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Alkaloids
- Sub-class
- Miscellaneous alkaloids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Pyranopyridines
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Not Available
- Direct Parent Name
- Pyranopyridines
- Alternative Parent Names
- ["Azacyclic compounds", "Carboxylic acid esters", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Monocarboxylic acids and derivatives", "Organic oxides", "Organonitrogen compounds", "Organooxygen compounds", "Organopnictogen compounds", "Oxacyclic compounds", "Pyridinecarboxylic acids"]
- External Descriptor Annotations
- ["lactone", "pyranopyridine", "pyridine alkaloid"]
- Substituent Names
- ["Aromatic heteropolycyclic compound", "Azacycle", "Carboxylic acid derivative", "Carboxylic acid ester", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Monocarboxylic acid or derivatives", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Oxacycle", "Pyranopyridine", "Pyridine", "Pyridine carboxylic acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (77.02599842,1.30174285);(78.03382302,1.41078102);(101.0259984,2.103521053);(102.033823,6.584565243);(103.0416476,8.068777749);(104.0494722,1.775158346);(105.0572968,2.10991209);(115.0416476,1.393110938);(116.0494722,4.196994739);(117.0572968,5.9008369);(118.0651214,1.888612339);(129.0572968,1.919439996);(130.0651214,4.479814223);(131.0365617,3.827331217);(131.072946,7.639765457);(132.0443863,1.320522908);(143.0365617,1.962901867);(144.0443863,2.149447893);(145.0158266,1.480646794);(145.0522109,6.543519675);(146.0362272,1.571881357);(146.0600355,2.541152105);(147.0314758,2.515577355);(147.0678601,5.101373069);(148.0393004,2.224965032);(148.0518764,1.753123419);(149.047125,2.202648834);(159.0314758,3.067208749);(160.0393004,3.646659315);(174.0549496,2.04724134);(175.0627742,5.270766128) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.0913407517);(29.03912516,0.0403441511);(43.01838972,0.1291134192);(44.99765427,0.172553358);(45.03403978,0.6824096599);(47.01330434,0.0189613278);(49.0289544,0.0196064901);(51.0234751,0.0432593233);(53.03912516,0.0596920182);(71.01330434,0.0474647833);(73.0289544,0.1348616671);(77.03912516,0.0140294166);(103.0547752,0.029581922);(104.0500242,0.3533431394);(105.0704253,0.0289393766);(106.0656743,0.0719654913);(111.0446045,0.0183572638);(128.0500242,0.3698885035);(130.0656743,1.910707534);(132.0449388,0.3454157111);(132.0813243,1.655559941);(134.0605889,0.0612379235);(144.0449388,1.919217265);(146.0605889,1.204144964);(147.0446045,0.8389782338);(148.0398534,1.093299228);(149.0602545,2.15100531);(150.0555035,0.8684652412);(158.0605889,3.163973035);(160.0398534,0.3312567752);(176.0711536,82.13102678) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.9504594131);(43.01838972,0.6993984115);(45.03403978,4.823330146);(51.0234751,0.3159143098);(53.03912516,0.2522714105);(75.0234751,0.1754200284);(77.03912516,0.4220682685);(78.03437413,0.1302146977);(80.05002419,0.1573534794);(103.0547752,0.2947690089);(104.0500242,4.105665381);(105.0340398,0.1895563922);(105.0704253,0.6964452651);(106.0656743,0.7495800087);(111.0446045,0.3979588459);(115.0547752,0.1147632248);(123.0446045,0.1051440214);(128.0500242,1.066854686);(130.0656743,1.874226052);(132.0449388,4.721393386);(132.0813243,6.480540568);(134.0605889,0.306788769);(144.0449388,0.9348850915);(146.0605889,3.79665761);(147.0446045,1.541460925);(148.0398534,2.953226783);(149.0602545,2.98383505);(150.0555035,3.34227795);(158.0605889,9.29726038);(160.0398534,1.985079374);(176.0711536,44.13520106) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,1.234550246);(43.01838972,2.161097357);(44.99765427,4.228370195);(45.03403978,1.983383271);(47.01330434,1.292460119);(51.0234751,3.025801353);(53.03912516,1.215365808);(71.01330434,1.106268431);(73.0289544,1.60456967);(75.0234751,5.954121725);(77.03912516,11.58189737);(78.03437413,2.222204738);(79.05477522,1.67506515);(91.05477522,1.382004797);(103.0547752,3.448837518);(104.0500242,12.42314079);(105.0340398,1.169770446);(105.0704253,2.704953461);(106.0656743,1.990735355);(128.0500242,3.866813525);(130.0656743,4.432316548);(131.0496898,0.8542074081);(132.0449388,5.032886367);(132.0813243,3.771641275);(144.0449388,4.375973592);(146.0605889,2.307730502);(147.0446045,1.215771241);(148.0398534,1.167317674);(149.0602545,1.542459708);(158.0605889,7.669458604);(176.0711536,1.358825764) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.0036423515);(25.00782503,0.1175335467);(27.0234751,1.315223553);(29.00273965,0.3155696062);(41.00273965,0.4262656292);(43.01838972,3.843917078);(44.99765427,0.0430225061);(47.01330434,0.0151733566);(64.01872406,0.0050796598);(68.99765427,0.0106986878);(71.01330434,0.0919621772);(76.01872406,0.0058868593);(78.03437413,0.1073733359);(95.01330434,0.0137548899);(102.0343741,1.224591238);(104.0500242,0.2646277982);(122.0242034,0.0188654155);(126.0343741,0.2572280057);(128.0500242,0.2677628426);(130.0292887,0.1499723031);(130.0656743,3.516283176);(132.0449388,0.0069649867);(142.0292887,0.3101424978);(144.0449388,0.5253466287);(145.0289544,0.0075418049);(146.0242034,0.8688143524);(147.0446045,0.0621410277);(148.0398534,0.793545588);(156.0449388,0.7843268505);(158.0242034,0.0060464139);(174.0555035,84.62069583) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.5439069483);(25.00782503,0.0364170958);(29.00273965,0.2264355597);(41.00273965,0.1247044989);(43.01838972,0.6109281523);(64.01872406,0.1754926745);(68.99765427,0.3565714966);(71.01330434,0.4056687399);(76.01872406,0.0331840946);(78.03437413,0.0853438188);(90.03437413,0.023644627);(100.0187241,0.0265530623);(102.0343741,1.120311829);(104.0500242,1.7312958);(114.0343741,0.028621716);(118.0292887,0.472038201);(122.0242034,0.0400717147);(126.0343741,0.8178978125);(128.0500242,3.090753232);(130.0292887,0.2011622465);(130.0656743,18.81495073);(132.0449388,0.0646386113);(142.0292887,1.832125891);(144.0449388,12.55765782);(145.0289544,0.0305376468);(146.0242034,1.056011617);(147.0446045,0.2466274777);(148.0398534,3.407432322);(156.0449388,3.034566553);(158.0242034,0.7531271478);(174.0555035,48.05132087) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,3.266358583);(26.003074,0.5706874627);(27.0234751,8.017326171);(41.00273965,0.6602658552);(43.01838972,1.113939209);(44.99765427,0.7845088664);(53.00273965,0.4628083079);(65.99798862,0.6908080528);(75.0234751,0.9633268334);(76.01872406,1.20521127);(78.03437413,0.6315769284);(88.01872406,1.417838498);(90.03437413,0.5173061578);(100.0187241,0.8241066527);(102.0343741,17.02565322);(104.0500242,7.1758145);(114.0343741,0.5746644635);(116.0136387,1.083718227);(118.0292887,3.620890586);(126.0343741,1.97567141);(128.0500242,5.736355726);(130.0292887,3.31113533);(130.0656743,4.668898609);(142.0292887,9.112297986);(144.0449388,10.27097725);(146.0242034,3.419404945);(147.0446045,0.9330463393);(148.0398534,1.819677341);(156.0449388,5.364507233);(158.0242034,1.168820359);(174.0555035,1.612397635) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (158.06004,7.02);(158.06004,7.02);(158.06004,7.02);(158.06004,7.02);(158.06004,7.02);(176.0706,100.0);(176.0706,100.0);(176.0706,100.0);(176.0706,100.0);(176.0706,100.0);(176.0706,100.0);(176.0706,100.0);(176.0706,100.0);(176.0706,100.0);(176.0706,100.0);(176.0706,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (104.04948,7.57);(104.04948,7.57);(104.04948,7.57);(109.02841,9.11);(109.02841,9.11);(130.02874,7.41);(130.02874,7.41);(130.02874,7.41);(130.06513,7.54);(130.06513,7.54);(130.06513,7.54);(130.06513,7.54);(130.06513,7.54);(130.06513,7.54);(130.06513,7.54);(130.06513,7.54);(132.04439,46.8);(132.04439,46.8);(132.04439,46.8);(132.04439,46.8);(132.04439,46.8);(132.04439,46.8);(132.04439,46.8);(146.06004,9.11);(149.05971,21.45);(149.05971,21.45);(149.05971,21.45);(149.05971,21.45);(149.05971,21.45);(149.05971,21.45);(149.05971,21.45);(158.06004,30.47);(158.06004,30.47);(158.06004,30.47);(158.06004,30.47);(158.06004,30.47);(176.0706,100.0);(176.0706,100.0);(176.0706,100.0);(176.0706,100.0);(176.0706,100.0);(176.0706,100.0);(176.0706,100.0);(176.0706,100.0);(176.0706,100.0);(176.0706,100.0);(176.0706,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (44.99711,26.16);(51.02293,18.6);(65.03858,21.59);(75.02293,15.62);(75.02293,15.62);(77.03858,23.6);(78.03383,15.64);(78.03383,15.64);(78.03383,15.64);(80.04948,14.44);(80.04948,14.44);(89.03858,27.61);(91.05423,28.84);(91.05423,28.84);(101.03858,29.32);(101.03858,29.32);(102.03383,77.77);(102.03383,77.77);(102.03383,77.77);(103.05423,34.75);(103.05423,34.75);(104.04948,100.0);(104.04948,100.0);(104.04948,100.0);(105.06988,49.94);(105.06988,49.94);(106.06513,14.3);(106.06513,14.3);(106.06513,14.3);(111.04406,11.26);(116.04948,61.68);(116.04948,61.68);(116.04948,61.68);(116.04948,61.68);(116.04948,61.68);(116.04948,61.68);(116.04948,61.68);(128.04948,38.06);(128.04948,38.06);(128.04948,38.06);(128.04948,38.06);(128.04948,38.06);(128.04948,38.06);(128.04948,38.06);(130.06513,68.25);(130.06513,68.25);(130.06513,68.25);(130.06513,68.25);(130.06513,68.25);(130.06513,68.25);(130.06513,68.25);(130.06513,68.25);(132.04439,17.2);(132.04439,17.2);(132.04439,17.2);(132.04439,17.2);(132.04439,17.2);(132.04439,17.2);(132.04439,17.2);(132.08078,44.22);(132.08078,44.22);(132.08078,44.22);(132.08078,44.22);(132.08078,44.22);(132.08078,44.22);(132.08078,44.22);(140.04948,15.68);(149.05971,41.89);(149.05971,41.89);(149.05971,41.89);(149.05971,41.89);(149.05971,41.89);(149.05971,41.89);(149.05971,41.89);(156.04439,15.84);(174.05495,12.72);(174.05495,12.72);(174.05495,12.72);(174.05495,12.72);(174.05495,12.72);(174.05495,12.72);(174.05495,12.72) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (174.05605,100.0);(174.05605,100.0);(174.05605,100.0);(174.05605,100.0);(174.05605,100.0);(174.05605,100.0);(174.05605,100.0);(174.05605,100.0);(174.05605,100.0);(174.05605,100.0);(174.05605,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (102.03492,22.11);(116.05057,14.88);(116.05057,14.88);(116.05057,14.88);(120.0091,7.02);(120.0091,7.02);(124.0404,6.42);(130.02984,22.81);(130.02984,22.81);(130.02984,22.81);(146.02475,10.89);(146.02475,10.89);(146.06114,8.84);(146.06114,8.84);(148.0404,9.49);(148.0404,9.49);(148.0404,9.49);(148.0404,9.49);(148.0404,9.49);(148.0404,9.49);(148.0404,9.49);(148.0404,9.49);(148.0404,9.49);(156.04549,8.12);(156.04549,8.12);(156.04549,8.12);(170.02475,7.8);(172.0404,14.32);(172.0404,14.32);(172.0404,14.32);(174.05605,100.0);(174.05605,100.0);(174.05605,100.0);(174.05605,100.0);(174.05605,100.0);(174.05605,100.0);(174.05605,100.0);(174.05605,100.0);(174.05605,100.0);(174.05605,100.0);(174.05605,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (43.01894,21.74);(44.9982,33.6);(49.00837,38.14);(51.02402,57.14);(65.00329,69.0);(65.03967,23.68);(65.03967,23.68);(67.01894,41.38);(69.03459,23.4);(76.01927,75.63);(76.01927,75.63);(76.01927,75.63);(78.03492,28.86);(78.03492,28.86);(78.03492,28.86);(95.01385,54.01);(95.01385,54.01);(95.01385,54.01);(95.01385,54.01);(97.0295,58.77);(97.0295,58.77);(97.0295,58.77);(97.0295,58.77);(97.0295,58.77);(97.0295,58.77);(97.0295,58.77);(102.03492,100.0);(104.05057,28.94);(104.05057,28.94);(104.05057,28.94);(104.05057,28.94);(104.05057,28.94);(104.05057,28.94);(120.0091,39.81);(120.0091,39.81);(124.0404,89.26);(126.03492,18.86);(128.05057,37.74);(128.05057,37.74);(128.05057,37.74);(128.05057,37.74);(128.05057,37.74);(128.05057,37.74);(130.02984,24.6);(130.02984,24.6);(130.02984,24.6);(146.02475,20.57);(146.02475,20.57) |
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