Gentisin
precursor
Showing entry for Gentisin
Identification
- PhytoHub ID
- PHUB001678
- Name
- Gentisin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 258.229
- Monoisotopic Mass
- 258.052823422
- Chemical Formula
- C14H10O5
- IUPAC Name
- 1,7-dihydroxy-3-methoxy-9H-xanthen-9-one
- InChI Key
- XOXYHGOIRWABTC-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C14H10O5/c1-18-8-5-10(16)13-12(6-8)19-11-3-2-7(15)4-9(11)14(13)17/h2-6,15-16H,1H3
- SMILES
COC1=CC(O)=C2C(=O)C3=CC(O)=CC=C3OC2=C1
- Structure
Structure for Gentisin
Calculated Properties
- Solubility (ALOGPS)
- 2.29e-01 g/l
- LogS (ALOGPS)
- -3.05
- LogP (ALOGPS)
- 2.80
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 75.99000000000001
- Refractivity
- 67.24130000000001
- Polarizability
- 25.386436529185747
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.726859351280583
- pKa (strongest acidic)
- 8.263553267404538
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzopyrans
- Super-class
- Organoheterocyclic compounds
- Sub-class
- 1-benzopyrans
- Direct Parent Name
- Xanthones
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives", "Vinylogous acids"]
- External Descriptor Annotations
- ["aromatic ether", "polyphenol", "xanthones"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Chromone", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone", "Vinylogous acid", "Xanthone"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (27.02292522,1.127925594);(94.04131312,1.137700457);(108.020578,1.820242721);(120.020578,1.78753183);(122.0362272,1.32430506);(133.9998429,2.011282377);(136.0154921,1.671277714);(137.0233167,1.069182046);(138.0311413,1.437468066);(139.0389659,1.05820159);(148.0154921,3.570415316);(149.0233167,1.297057299);(150.0311413,3.285302817);(151.0389659,2.029930709);(164.0104062,1.461721362);(165.0182308,1.047078613);(174.0311413,1.333517893);(202.0260554,1.119509912);(204.0417046,1.206754587);(214.0260554,1.947276681);(216.0417046,2.170831235);(228.0417046,3.303561774);(229.0495292,2.675375258);(230.0573538,6.581943688);(240.0417046,2.086288257);(241.0495292,1.9170957);(242.0209695,1.183215811);(243.0287941,1.364836639);(257.0444433,1.633285111);(258.0522679,7.988730519);(259.0556608,1.27891248) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,2.283590161);(27.02292522,2.070157167);(29.03857442,0.9214038004);(73.04679982,5.505240255);(75.02606472,1.024698004);(115.0573631,0.9125225757);(149.0417139,1.083639207);(165.0730123,1.171703526);(179.0522772,1.073881372);(180.0601018,0.8620007699);(181.0679264,1.279643175);(193.0679264,0.9411784019);(195.0835756,1.207800174);(206.0393667,0.8003479447);(237.0577546,1.118571869);(286.0655792,1.282209825);(288.0812284,1.240861844);(289.089053,1.281494318);(300.0812284,0.8572902302);(301.089053,2.078643082);(315.0683179,2.397762366);(328.0761425,0.8312769058);(329.0839671,3.36576343);(330.0865779,0.8258094684);(330.0917917,1.831143845);(331.0996163,1.621748839);(374.1364014,1.519587492);(386.1000171,1.428125491);(387.1078417,5.761529483);(388.1100325,1.839529722);(402.1313155,1.042434838) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.256357548);(27.02292522,1.111524297);(94.04131312,1.119021653);(108.020578,1.790357914);(120.020578,1.758184072);(122.0362272,1.060372374);(133.9998429,1.976235079);(136.0154921,1.64383862);(137.0233167,1.051628179);(138.0311413,1.413867667);(148.0154921,3.509995891);(149.0233167,1.273737185);(150.0311413,3.231364604);(151.0389659,1.9946198);(164.0104062,1.437722771);(174.0311413,1.311624151);(202.0260554,1.101129761);(204.0417046,1.18694205);(214.0260554,1.795901865);(216.0417046,2.253315516);(217.0495292,1.199484344);(228.0417046,3.581742824);(229.0495292,2.057340013);(230.0573538,6.681135383);(240.0417046,2.052035506);(241.0495292,1.804785342);(242.0209695,1.192651833);(243.0287941,1.35179783);(257.0444433,1.606469781);(258.0522679,7.777218698);(259.0556608,1.245051642) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.256357548);(27.02292522,1.111524297);(94.04131312,1.119021653);(108.020578,1.790357914);(120.020578,1.758184072);(122.0362272,1.060372374);(133.9998429,1.976235079);(136.0154921,1.64383862);(137.0233167,1.051628179);(138.0311413,1.413867667);(148.0154921,3.509995891);(149.0233167,1.273737185);(150.0311413,3.231364604);(151.0389659,1.9946198);(164.0104062,1.437722771);(174.0311413,1.311624151);(202.0260554,1.101129761);(204.0417046,1.18694205);(214.0260554,1.795901865);(216.0417046,2.253315516);(217.0495292,1.199484344);(228.0417046,3.581742824);(229.0495292,2.057340013);(230.0573538,6.681135383);(240.0417046,2.052035506);(241.0495292,1.804785342);(242.0209695,1.192651833);(243.0287941,1.35179783);(257.0444433,1.606469781);(258.0522679,7.777218698);(259.0556608,1.245051642) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.0005421521);(43.01838972,0.0190484957);(51.0234751,0.000085682);(55.01838972,0.0001501435);(57.03403978,0.1053102457);(67.01838972,0.0003587176);(79.01838972,0.0001987418);(80.99765427,0.0000835843);(81.03403978,0.0000614608);(83.01330434,0.0001011309);(83.04968984,0.0000038267);(95.01330434,0.0000018822);(109.0289544,0.2852810554);(121.0289544,0.0000381527);(135.0446045,0.0000418467);(137.023869,0.000259119);(151.0395191,0.0068783428);(161.023869,0.0000362991);(167.0344337,0.0013954496);(175.0395191,0.0001320976);(177.0187836,0.0001342143);(187.0395191,0.0042420066);(191.0344337,0.0004884245);(203.0344337,0.0472968723);(217.0500838,0.3206200504);(229.0500838,1.389618839);(233.0449984,0.6080573702);(259.0606485,97.2095338) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.0001401326);(43.01838972,0.0215313853);(51.0234751,0.0004677086);(55.01838972,0.0009753216);(57.03403978,0.0670119645);(67.01838972,0.0038129484);(79.01838972,0.0010661923);(80.99765427,0.0002600464);(81.03403978,0.0002602465);(83.01330434,0.0001909444);(83.04968984,0.0003324674);(95.01330434,0.0006306106);(109.0289544,0.1664265978);(121.0289544,0.0017076806);(135.0446045,0.0011624724);(137.023869,0.0078065374);(151.0395191,0.1388450163);(161.023869,0.0017954805);(167.0344337,0.0027937525);(175.0395191,0.0009523378);(177.0187836,0.0020181133);(187.0395191,0.0083164757);(191.0344337,0.0010704164);(203.0344337,0.8979535337);(217.0500838,0.8580443934);(229.0500838,1.627139676);(233.0449984,0.436127903);(259.0606485,95.75115964) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.5305674436);(43.01838972,0.6366183716);(51.0234751,0.4963458355);(55.01838972,1.126366168);(57.03403978,3.399719644);(67.01838972,2.313229826);(79.01838972,3.856340165);(80.99765427,0.1529264213);(81.03403978,0.8095139496);(83.01330434,0.2865772316);(83.04968984,1.790542042);(95.01330434,0.4547487465);(109.0289544,18.14568469);(121.0289544,1.905776746);(135.0446045,2.142515392);(137.023869,2.213036123);(151.0395191,2.765895269);(161.023869,0.4240089395);(167.0344337,2.115393574);(175.0395191,0.3995295885);(177.0187836,0.5772910904);(187.0395191,8.75643957);(191.0344337,0.5438906263);(203.0344337,6.063922987);(217.0500838,6.064417083);(229.0500838,16.89594079);(233.0449984,3.791576044);(259.0606485,11.34118565) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (25.00782503,0.013116126);(29.00273965,0.0184163666);(41.00273965,0.0078692329);(49.00782503,0.0000261614);(55.01838972,0.0928776908);(65.00273965,0.0001762143);(77.00273965,0.0000574656);(79.01838972,0.0001119592);(80.99765427,0.0000273366);(81.03403978,0.000013099);(92.99765427,0.0000013065);(107.0133043,0.2296975829);(119.0133043,0.0000505727);(133.0289544,0.0000532293);(135.008219,0.0001664081);(149.023869,0.0100205791);(151.0395191,0.0000000143);(159.008219,0.0000063131);(161.023869,0.0000251646);(165.0187836,0.0001713988);(173.023869,0.0000058809);(175.0031336,0.0000109741);(185.023869,0.0013869637);(189.0187836,0.0000102229);(201.0187836,0.0332719314);(215.0344337,0.0684216349);(227.0344337,1.106040248);(231.0293483,0.0658712934);(257.0449984,98.35209663) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (25.00782503,0.0323837486);(29.00273965,0.071188211);(41.00273965,0.0533511011);(49.00782503,0.0009003472);(55.01838972,0.6348371516);(65.00273965,0.0094686113);(77.00273965,0.0002826044);(79.01838972,0.0021038063);(80.99765427,0.0003134594);(81.03403978,0.0027371999);(92.99765427,0.0017123093);(107.0133043,0.3714940479);(119.0133043,0.011544636);(133.0289544,0.0099989849);(135.008219,0.0276281882);(149.023869,0.4833585905);(151.0395191,0.0006843477);(159.008219,0.0022996819);(161.023869,0.0002684859);(165.0187836,0.005796184);(173.023869,0.0019470145);(175.0031336,0.0038216586);(185.023869,0.0689007557);(189.0187836,0.0032352466);(201.0187836,0.9535524459);(215.0344337,1.233411645);(227.0344337,4.327339408);(231.0293483,0.755620428);(257.0449984,90.9298197) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (25.00782503,0.4517755531);(29.00273965,0.3191503048);(41.00273965,2.286866912);(49.00782503,0.2589756302);(55.01838972,3.076733415);(65.00273965,5.725864207);(77.00273965,0.1500094345);(79.01838972,1.678447709);(80.99765427,0.1235241544);(81.03403978,1.091207269);(92.99765427,0.5659184262);(107.0133043,7.558935485);(119.0133043,1.312593585);(133.0289544,3.351003593);(135.008219,2.646610632);(149.023869,4.170396592);(151.0395191,0.1176072812);(159.008219,0.3081998657);(161.023869,0.4172802949);(165.0187836,1.122128899);(173.023869,0.5351677721);(175.0031336,1.069435384);(185.023869,6.740799266);(189.0187836,1.878185231);(201.0187836,9.217825697);(215.0344337,10.34379895);(227.0344337,17.06475343);(231.0293483,4.852009901);(257.0449984,11.56479512) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (257.04555,100.0);(257.04555,100.0);(257.04555,100.0);(257.04555,100.0);(257.04555,100.0);(257.04555,100.0);(257.04555,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (257.04555,100.0);(257.04555,100.0);(257.04555,100.0);(257.04555,100.0);(257.04555,100.0);(257.04555,100.0);(257.04555,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,18.51);(68.9982,16.18);(93.03459,14.49);(93.03459,14.49);(93.03459,14.49);(107.01385,26.79);(107.01385,26.79);(107.01385,26.79);(109.0295,12.18);(109.0295,12.18);(133.0295,57.32);(133.0295,57.32);(161.02442,27.12);(161.02442,27.12);(161.02442,27.12);(161.02442,27.12);(161.02442,27.12);(161.02442,27.12);(161.02442,27.12);(173.02442,35.37);(173.02442,35.37);(175.04007,21.8);(175.04007,21.8);(175.04007,21.8);(175.04007,21.8);(175.04007,21.8);(185.02442,45.59);(185.02442,45.59);(185.02442,45.59);(185.02442,45.59);(199.04007,46.83);(199.04007,46.83);(201.01933,100.0);(201.01933,100.0);(201.01933,100.0);(201.01933,100.0);(201.01933,100.0);(201.01933,100.0);(203.03498,11.77);(203.03498,11.77);(203.03498,11.77);(203.03498,11.77);(203.03498,11.77);(203.03498,11.77);(203.03498,11.77);(203.03498,11.77);(203.03498,11.77);(203.03498,11.77);(203.03498,11.77);(203.03498,11.77);(227.03498,24.18);(227.03498,24.18);(227.03498,24.18);(227.03498,24.18);(227.03498,24.18);(227.03498,24.18);(227.03498,24.18);(227.03498,24.18);(229.05063,18.37);(229.05063,18.37);(229.05063,18.37);(229.05063,18.37);(229.05063,18.37);(229.05063,18.37);(229.05063,18.37);(229.05063,18.37);(229.05063,18.37) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (259.0601,100.0);(259.0601,100.0);(259.0601,100.0);(259.0601,100.0);(259.0601,100.0);(259.0601,100.0);(259.0601,100.0);(259.0601,100.0);(259.0601,100.0);(259.0601,100.0);(259.0601,100.0);(259.0601,100.0);(259.0601,100.0);(259.0601,100.0);(259.0601,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (259.0601,100.0);(259.0601,100.0);(259.0601,100.0);(259.0601,100.0);(259.0601,100.0);(259.0601,100.0);(259.0601,100.0);(259.0601,100.0);(259.0601,100.0);(259.0601,100.0);(259.0601,100.0);(259.0601,100.0);(259.0601,100.0);(259.0601,100.0);(259.0601,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,28.33);(65.03858,23.84);(81.03349,55.21);(81.03349,55.21);(81.03349,55.21);(95.04914,79.14);(95.04914,79.14);(95.04914,79.14);(95.04914,79.14);(95.04914,79.14);(109.02841,41.87);(109.02841,41.87);(109.02841,41.87);(121.02841,26.73);(121.02841,26.73);(121.02841,26.73);(121.02841,26.73);(121.02841,26.73);(121.02841,26.73);(123.04406,68.79);(123.04406,68.79);(123.04406,68.79);(123.04406,68.79);(123.04406,68.79);(137.02332,27.23);(137.02332,27.23);(137.02332,27.23);(137.02332,27.23);(137.02332,27.23);(137.02332,27.23);(163.03897,40.91);(163.03897,40.91);(165.01824,22.38);(165.01824,22.38);(185.02332,30.41);(185.02332,30.41);(187.03897,24.3);(189.01824,28.9);(189.01824,28.9);(189.01824,28.9);(191.03389,23.56);(191.03389,23.56);(203.03389,86.86);(203.03389,86.86);(203.03389,86.86);(203.03389,86.86);(203.03389,86.86);(203.03389,86.86);(205.04954,75.47);(205.04954,75.47);(205.04954,75.47);(205.04954,75.47);(205.04954,75.47);(205.04954,75.47);(207.06519,27.36);(213.05462,52.68);(213.05462,52.68);(213.05462,52.68);(213.05462,52.68);(215.03389,37.04);(215.03389,37.04);(215.03389,37.04);(215.03389,37.04);(217.04954,63.17);(217.04954,63.17);(217.04954,63.17);(217.04954,63.17);(217.04954,63.17);(229.04954,100.0);(229.04954,100.0);(229.04954,100.0);(229.04954,100.0);(229.04954,100.0);(229.04954,100.0);(229.04954,100.0);(229.04954,100.0);(229.04954,100.0);(231.06519,83.27);(231.06519,83.27);(231.06519,83.27);(231.06519,83.27);(231.06519,83.27);(231.06519,83.27);(231.06519,83.27);(231.06519,83.27);(231.06519,83.27);(231.06519,83.27);(231.06519,83.27);(231.06519,83.27);(231.06519,83.27);(231.06519,83.27);(231.06519,83.27);(231.06519,83.27);(231.06519,83.27);(231.06519,83.27);(231.06519,83.27);(231.06519,83.27);(231.06519,83.27);(231.06519,83.27);(241.04954,66.91);(241.04954,66.91);(241.04954,66.91);(241.04954,66.91);(241.04954,66.91);(241.04954,66.91);(241.04954,66.91);(241.04954,66.91);(257.04445,68.53);(257.04445,68.53);(259.0601,23.67);(259.0601,23.67);(259.0601,23.67);(259.0601,23.67);(259.0601,23.67);(259.0601,23.67);(259.0601,23.67);(259.0601,23.67);(259.0601,23.67);(259.0601,23.67);(259.0601,23.67);(259.0601,23.67);(259.0601,23.67);(259.0601,23.67);(259.0601,23.67) |
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