Gentiopicrin
precursor
Showing entry for Gentiopicrin
Identification
- PhytoHub ID
- PHUB000041
- Name
- Gentiopicrin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 356.327
- Monoisotopic Mass
- 356.110732224
- Chemical Formula
- C16H20O9
- IUPAC Name
- (5R,6S)-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,5H,6H-pyrano[3,4-c]pyran-1-one
- InChI Key
- DUAGQYUORDTXOR-GPQRQXLASA-N
- InChI Identifier
InChI=1S/C16H20O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2-3,6-7,10-13,15-20H,1,4-5H2/t7-,10-,11-,12+,13-,15+,16+/m1/s1
- SMILES
[H][C@@]1(O[C@@H]2OC=C3C(=O)OCC=C3[C@H]2C=C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- Structure
Structure for Gentiopicrin
Calculated Properties
- Solubility (ALOGPS)
- 1.59e+01 g/l
- LogS (ALOGPS)
- -1.35
- LogP (ALOGPS)
- -1.01
- Hydrogen Acceptors
- 8
- Hydrogen Donors
- 4
- Rotatable Bond Count
- 4
- Polar Surface Area
- 134.91
- Refractivity
- 82.14399999999999
- Polarizability
- 34.08578995655845
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9810847629851693
- pKa (strongest acidic)
- 12.206043169361854
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 5321
- PubChem
- 88708
- Chemistry Dashboard
- DTXSID40878043
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Miscellaneous terpenoids
- Sub-class
- Not Available
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (55.01612,0.04104104);(77.03902,0.05705706);(77.04494,0.03803804);(81.07371,0.02202202);(85.02747,0.05705706);(91.05487,0.10510511);(93.06898,0.23423423);(97.02852,0.04304304);(103.04851,0.03203203);(103.05534,0.15415415);(105.06886,0.07607608);(107.04801,0.05405405);(108.05499,0.02202202);(108.95657,0.02602603);(115.04787,0.02302302);(121.02569,0.02802803);(121.06476,1.0);(122.06224,0.02002002);(122.07362,0.02002002);(122.79243,0.02302302);(122.98762,0.02802803);(125.02197,0.02702703);(125.06585,0.01701702);(127.03939,0.02202202);(128.04208,0.02002002);(131.04892,0.13013013);(134.03851,0.03703704);(134.06693,0.01701702);(135.04198,0.04904905);(139.00903,0.03303303);(139.04094,0.1011011);(139.07426,0.01701702);(145.05426,0.01701702);(147.01706,0.01801802);(147.03474,0.03103103);(147.04193,0.01801802);(148.05098,0.02902903);(149.04454,0.04004004);(149.0612,0.71171171);(150.05902,0.07507508);(150.06485,0.05305305);(151.0396,0.02102102);(159.04239,0.0990991);(175.03807,0.08808809);(177.04446,0.03703704);(177.05602,0.33433433);(178.06174,0.04204204);(195.07033,0.03103103);(304.69751,0.01701702) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (55.01016,0.08008008);(77.02811,0.18318318);(77.03413,0.1031031);(77.04208,0.53953954);(85.03138,0.11711712);(91.05392,0.47947948);(91.05798,0.2022022);(93.07005,0.46546547);(93.07987,0.1031031);(102.03555,0.13613614);(103.0542,1.0);(103.06168,0.23923924);(121.06236,0.29129129);(121.06768,0.26826827);(139.03508,0.13113113);(149.05869,0.17417417) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (120.99841,0.00600601);(121.06616,0.00900901);(131.05095,0.00500501);(145.05174,0.01101101);(149.0563,0.04604605);(149.06584,0.01601602);(150.0675,0.01001001);(151.03165,0.00700701);(152.08473,0.00700701);(159.85002,0.00700701);(177.0555,0.12412412);(178.05858,0.01601602);(179.05705,0.00800801);(195.06526,1.0);(196.06746,0.09309309);(289.98343,0.00600601);(295.52957,0.01101101);(357.12277,0.02302302) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (73.02895,0.02202202);(77.04144,0.05405405);(78.04482,0.02302302);(79.05479,0.04304304);(79.06084,0.02602603);(85.02713,0.06406406);(91.05128,0.08308308);(91.05707,0.11811812);(92.06536,0.02202202);(93.06822,0.18518519);(93.07536,0.08608609);(94.07484,0.09109109);(95.04418,0.01801802);(103.00222,0.01801802);(103.05111,0.06706707);(104.04333,0.02002002);(105.05589,0.02802803);(105.06853,0.04704705);(105.07407,0.06906907);(107.04727,0.03103103);(108.05323,0.03303303);(109.02744,0.07207207);(109.06052,0.04704705);(121.03323,0.01901902);(121.06518,0.86186186);(122.06511,0.0960961);(125.05916,0.02202202);(131.04958,0.21321321);(132.05624,0.02302302);(135.04166,0.03003003);(139.0336,0.01801802);(139.69563,0.01801802);(140.08324,0.02402402);(147.04552,0.02902903);(149.05908,1.0);(149.075,0.02202202);(150.06276,0.05305305);(159.05008,0.01801802);(160.05231,0.01901902);(177.05051,0.15415415);(177.05887,0.20820821);(177.11578,0.02302302);(178.05707,0.12112112);(195.07645,0.02402402) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (108.05552,0.00500501);(121.06434,0.00500501);(131.05641,0.00600601);(134.0575,0.00600601);(148.1212,0.00500501);(149.05417,0.03103103);(149.0639,0.03203203);(150.04364,0.01301301);(150.06335,0.00900901);(151.07578,0.00600601);(177.04295,0.02702703);(177.05444,0.14414414);(177.06392,0.02602603);(178.02885,0.00900901);(178.0654,0.01401401);(195.06476,1.0);(195.08943,0.00600601);(196.05963,0.02602603);(196.06815,0.13113113);(197.07233,0.02102102);(326.04193,0.00600601);(357.07269,0.00600601);(357.12289,0.01701702) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (91.03922,0.02602603);(91.05289,0.01301301);(94.07259,0.01701702);(97.02911,0.01101101);(103.0518,0.01501502);(103.05825,0.01301301);(109.03378,0.01401401);(110.03181,0.01301301);(111.04214,0.01401401);(119.04659,0.01501502);(121.0622,0.12012012);(121.06942,0.08808809);(122.06706,0.01301301);(127.04232,0.01501502);(131.03407,0.01301301);(131.0475,0.06906907);(133.52615,0.01501502);(135.04524,0.01801802);(135.9935,0.01101101);(140.03696,0.01901902);(147.04567,0.02502503);(149.03897,0.02502503);(149.05664,0.1991992);(149.06258,0.21021021);(150.06599,0.02002002);(152.04182,0.02102102);(159.039,0.01601602);(177.05533,0.46246246);(178.05147,0.02102102);(178.06303,0.03203203);(179.04678,0.01501502);(179.29803,0.01201201);(180.05927,0.01701702);(195.05051,0.01101101);(195.06572,1.0);(196.0634,0.06406406);(196.07588,0.01301301);(197.0657,0.01101101);(201.05202,0.01201201);(339.10379,0.01101101) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (73.45676,0.01501502);(77.03327,0.01401401);(77.0396,0.03603604);(77.04451,0.02202202);(78.63542,0.01601602);(79.05197,0.01501502);(85.02648,0.01501502);(85.03246,0.01401401);(86.03545,0.01501502);(91.05853,0.02102102);(93.07184,0.03003003);(103.05087,0.01601602);(103.05611,0.01101101);(104.05348,0.01101101);(105.06888,0.02502503);(107.05408,0.03303303);(109.06358,0.01301301);(121.0642,0.17317317);(123.06951,0.01101101);(124.07052,0.01101101);(127.21964,0.02502503);(131.04903,0.03903904);(131.36469,0.01301301);(133.05539,0.01101101);(134.06514,0.01401401);(139.04073,0.01501502);(149.04028,0.01101101);(149.05333,0.07907908);(149.06041,0.35935936);(149.06851,0.05205205);(150.06166,0.03903904);(152.0757,0.01301301);(167.06969,0.03103103);(167.07965,0.01501502);(177.05461,0.36836837);(177.07272,0.01401401);(178.05826,0.06106106);(195.0647,1.0);(196.06186,0.03103103);(196.07076,0.08308308);(197.06882,0.01501502);(357.00717,0.01101101) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (69.03491,0.09009009);(77.03706,0.32632633);(77.04053,0.71671672);(79.04211,0.09309309);(79.05658,0.27227227);(83.01321,0.1041041);(91.05457,0.51551552);(93.06888,0.33033033);(97.02957,0.07207207);(102.03498,0.12212212);(103.05579,1.0);(104.05411,0.07207207);(105.06647,0.0970971);(105.07085,0.26926927);(107.05081,0.15415415);(119.04643,0.08608609);(121.06345,0.24724725);(122.07301,0.11111111);(131.0488,0.41641642);(147.03798,0.10810811);(177.05635,0.10810811) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (61.03481,0.14214214);(77.03892,0.44644645);(78.03969,0.12212212);(81.03515,0.18218218);(83.0522,0.11511512);(91.05342,1.0);(91.06123,0.14914915);(92.06211,0.14914915);(93.07062,0.25725726);(93.0771,0.15515516);(94.07674,0.12212212);(94.49849,0.14914915);(102.04717,0.11511512);(103.04697,0.13513514);(103.05221,0.11511512);(103.06063,0.23023023);(104.05685,0.18918919);(121.06459,0.43243243) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (85.03152,0.01301301);(121.06724,0.02202202);(149.06184,0.05705706);(150.05907,0.01001001);(150.07007,0.00800801);(177.05374,0.11411411);(177.06581,0.02802803);(178.05685,0.02102102);(195.06529,1.0);(196.06804,0.12612613);(197.0721,0.02702703);(357.11081,0.01801802);(357.12564,0.01901902) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (69.03574,0.04704705);(77.03819,0.03603604);(79.05139,0.02802803);(79.05859,0.02802803);(85.02618,0.05405405);(91.05579,0.08408408);(93.05907,0.02402402);(93.06769,0.17217217);(94.07452,0.02902903);(95.08358,0.02402402);(103.04477,0.06706707);(103.05304,0.13013013);(105.0698,0.03203203);(106.07309,0.02802803);(109.0375,0.03803804);(109.0611,0.03603604);(119.0378,0.02802803);(121.05263,0.03903904);(121.06577,1.0);(122.06284,0.0990991);(125.04723,0.04104104);(131.04645,0.17217217);(132.05202,0.02802803);(133.06403,0.03203203);(134.03598,0.04304304);(139.04323,0.09409409);(147.04814,0.05605606);(149.05928,0.66966967);(150.06261,0.02502503);(159.00375,0.02502503);(159.04454,0.13313313);(168.93813,0.04604605);(175.0323,0.03503504);(175.0442,0.04504505);(177.04442,0.05605606);(177.05682,0.48048048);(178.05559,0.13813814);(178.0652,0.02802803) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (77.03848,0.01601602);(81.07193,0.01701702);(85.02502,0.02002002);(91.05548,0.03203203);(93.04655,0.03303303);(93.0696,0.10910911);(103.03849,0.02202202);(103.05131,0.07607608);(105.0643,0.03003003);(105.06989,0.05405405);(107.05141,0.03303303);(109.02734,0.02202202);(121.04768,0.02302302);(121.06167,0.10710711);(121.0665,0.24124124);(122.07055,0.01901902);(127.03613,0.06006006);(127.04589,0.02602603);(131.02365,0.01701702);(131.04474,0.04604605);(131.05106,0.02602603);(147.04822,0.01801802);(147.98892,0.01801802);(149.04021,0.01801802);(149.05679,0.45945946);(149.06424,0.30730731);(150.06093,0.03003003);(150.06857,0.03403403);(151.06035,0.01601602);(151.07916,0.01801802);(159.04019,0.01801802);(160.04453,0.03003003);(175.03981,0.01601602);(177.04016,0.02702703);(177.05655,0.54154154);(178.04977,0.04004004);(178.05856,0.07707708);(192.80034,0.01601602);(195.06456,1.0);(196.06564,0.11111111);(197.06282,0.01701702);(197.07167,0.01801802);(321.0899,0.01601602) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (77.038,0.016);(81.072,0.017);(85.025,0.02);(91.055,0.032);(93.047,0.033);(93.07,0.109);(103.038,0.022);(103.051,0.076);(105.064,0.03);(105.07,0.054);(107.051,0.033);(109.027,0.022);(121.048,0.023);(121.062,0.107);(121.066,0.241);(122.071,0.019);(127.036,0.06);(127.046,0.026);(131.024,0.017);(131.045,0.046);(131.051,0.026);(147.048,0.018);(147.989,0.018);(149.04,0.018);(149.057,0.459);(149.064,0.307);(150.061,0.03);(150.069,0.034);(151.06,0.016);(151.079,0.018);(159.04,0.018);(160.045,0.03);(175.04,0.016);(177.04,0.027);(177.057,0.542);(178.05,0.04);(178.059,0.077);(192.8,0.016);(195.065,1.0);(196.066,0.111);(197.063,0.017);(197.072,0.018);(321.09,0.016) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (149.054,0.031);(149.064,0.032);(150.044,0.013);(177.043,0.027);(177.054,0.144);(177.064,0.026);(178.065,0.014);(195.065,1.0);(196.06,0.026);(196.068,0.131);(197.072,0.021);(357.123,0.017) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (69.036,0.047);(77.038,0.036);(79.051,0.028);(79.059,0.028);(85.026,0.054);(91.056,0.084);(93.059,0.024);(93.068,0.172);(94.075,0.029);(95.084,0.024);(103.045,0.067);(103.053,0.13);(105.07,0.032);(106.073,0.028);(109.038,0.038);(109.061,0.036);(119.038,0.028);(121.053,0.039);(121.066,1.0);(122.063,0.099);(125.047,0.041);(131.046,0.172);(132.052,0.028);(133.064,0.032);(134.036,0.043);(139.043,0.094);(147.048,0.056);(149.059,0.67);(150.063,0.025);(159.004,0.025);(159.045,0.133);(168.938,0.046);(175.032,0.035);(175.044,0.045);(177.044,0.056);(177.057,0.48);(178.056,0.138);(178.065,0.028) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (55.01,0.08);(77.028,0.183);(77.034,0.103);(77.042,0.54);(85.031,0.117);(91.054,0.479);(91.058,0.202);(93.07,0.465);(93.08,0.103);(102.036,0.136);(103.054,1.0);(103.062,0.239);(121.062,0.291);(121.068,0.268);(139.035,0.131);(149.059,0.174) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (91.039,0.026);(91.053,0.013);(94.073,0.017);(97.029,0.011);(103.052,0.015);(103.058,0.013);(109.034,0.014);(110.032,0.013);(111.042,0.014);(119.047,0.015);(121.062,0.12);(121.069,0.088);(122.067,0.013);(127.042,0.015);(131.034,0.013);(131.048,0.069);(133.526,0.015);(135.045,0.018);(135.994,0.011);(140.037,0.019);(147.046,0.025);(149.039,0.025);(149.057,0.199);(149.063,0.21);(150.066,0.02);(152.042,0.021);(159.039,0.016);(177.055,0.462);(178.051,0.021);(178.063,0.032);(179.047,0.015);(179.298,0.012);(180.059,0.017);(195.051,0.011);(195.066,1.0);(196.063,0.064);(196.076,0.013);(197.066,0.011);(201.052,0.012);(339.104,0.011) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (145.052,0.011);(149.056,0.046);(149.066,0.016);(150.068,0.01);(177.056,0.124);(178.059,0.016);(195.065,1.0);(196.067,0.093);(295.53,0.011);(357.123,0.023) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (55.016,0.041);(77.039,0.057);(77.045,0.038);(81.074,0.022);(85.027,0.057);(91.055,0.105);(93.069,0.234);(97.029,0.043);(103.049,0.032);(103.055,0.154);(105.069,0.076);(107.048,0.054);(108.055,0.022);(108.957,0.026);(115.048,0.023);(121.026,0.028);(121.065,1.0);(122.062,0.02);(122.074,0.02);(122.792,0.023);(122.988,0.028);(125.022,0.027);(125.066,0.017);(127.039,0.022);(128.042,0.02);(131.049,0.13);(134.039,0.037);(134.067,0.017);(135.042,0.049);(139.009,0.033);(139.041,0.101);(139.074,0.017);(145.054,0.017);(147.017,0.018);(147.035,0.031);(147.042,0.018);(148.051,0.029);(149.045,0.04);(149.061,0.712);(150.059,0.075);(150.065,0.053);(151.04,0.021);(159.042,0.099);(175.038,0.088);(177.044,0.037);(177.056,0.334);(178.062,0.042);(195.07,0.031);(304.698,0.017) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (69.035,0.09);(77.037,0.326);(77.041,0.717);(79.042,0.093);(79.057,0.272);(83.013,0.104);(91.055,0.516);(93.069,0.33);(97.03,0.072);(102.035,0.122);(103.056,1.0);(104.054,0.072);(105.066,0.097);(105.071,0.269);(107.051,0.154);(119.046,0.086);(121.063,0.247);(122.073,0.111);(131.049,0.416);(147.038,0.108);(177.056,0.108) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (73.457,0.015);(77.033,0.014);(77.04,0.036);(77.045,0.022);(78.635,0.016);(79.052,0.015);(85.026,0.015);(85.032,0.014);(86.035,0.015);(91.059,0.021);(93.072,0.03);(103.051,0.016);(103.056,0.011);(104.053,0.011);(105.069,0.025);(107.054,0.033);(109.064,0.013);(121.064,0.173);(123.07,0.011);(124.071,0.011);(127.22,0.025);(131.049,0.039);(131.365,0.013);(133.055,0.011);(134.065,0.014);(139.041,0.015);(149.04,0.011);(149.053,0.079);(149.06,0.359);(149.069,0.052);(150.062,0.039);(152.076,0.013);(167.07,0.031);(167.08,0.015);(177.055,0.368);(177.073,0.014);(178.058,0.061);(195.065,1.0);(196.062,0.031);(196.071,0.083);(197.069,0.015);(357.007,0.011) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | low | View Spectrum | (85.032,0.013);(121.067,0.022);(149.062,0.057);(150.059,0.01);(177.054,0.114);(177.066,0.028);(178.057,0.021);(195.065,1.0);(196.068,0.126);(197.072,0.027);(357.111,0.018);(357.126,0.019) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (73.029,0.022);(77.041,0.054);(78.045,0.023);(79.055,0.043);(79.061,0.026);(85.027,0.064);(91.051,0.083);(91.057,0.118);(92.065,0.022);(93.068,0.185);(93.075,0.086);(94.075,0.091);(95.044,0.018);(103.002,0.018);(103.051,0.067);(104.043,0.02);(105.056,0.028);(105.069,0.047);(105.074,0.069);(107.047,0.031);(108.053,0.033);(109.027,0.072);(109.061,0.047);(121.033,0.019);(121.065,0.862);(122.065,0.096);(125.059,0.022);(131.05,0.213);(132.056,0.023);(135.042,0.03);(139.034,0.018);(139.696,0.018);(140.083,0.024);(147.046,0.029);(149.059,1.0);(149.075,0.022);(150.063,0.053);(159.05,0.018);(160.052,0.019);(177.051,0.154);(177.059,0.208);(177.116,0.023);(178.057,0.121);(195.076,0.024) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | high | View Spectrum | (61.035,0.142);(77.039,0.446);(78.04,0.122);(81.035,0.182);(83.052,0.115);(91.053,1.0);(91.061,0.149);(92.062,0.149);(93.071,0.257);(93.077,0.155);(94.077,0.122);(94.498,0.149);(102.047,0.115);(103.047,0.135);(103.052,0.115);(103.061,0.23);(104.057,0.189);(121.065,0.432) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Gentian | Beverages, Alcoholic | Publications | Show |
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