Isogentisin
precursor
Showing entry for Isogentisin
Identification
- PhytoHub ID
- PHUB001679
- Name
- Isogentisin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 258.229
- Monoisotopic Mass
- 258.052823422
- Chemical Formula
- C14H10O5
- IUPAC Name
- 1,3-dihydroxy-7-methoxy-9H-xanthen-9-one
- InChI Key
- FVIYCYAHKMJVJK-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C14H10O5/c1-18-8-2-3-11-9(6-8)14(17)13-10(16)4-7(15)5-12(13)19-11/h2-6,15-16H,1H3
- SMILES
COC1=CC=C2OC3=CC(O)=CC(O)=C3C(=O)C2=C1
- Structure
Structure for Isogentisin
Calculated Properties
- Solubility (ALOGPS)
- 2.34e-01 g/l
- LogS (ALOGPS)
- -3.04
- LogP (ALOGPS)
- 2.84
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 1
- Polar Surface Area
- 75.99000000000001
- Refractivity
- 67.24130000000001
- Polarizability
- 25.37589186610772
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.724115845427445
- pKa (strongest acidic)
- 7.547897263384937
- 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", "xanthenes", "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 | (25.00727602,1.538555378);(26.01510062,1.004078364);(27.02292522,2.347166367);(106.0413131,3.291144792);(107.0491377,1.620488566);(122.0362272,2.221743727);(123.0440518,1.057464442);(136.0154921,2.540010587);(137.0233167,2.065344911);(148.0154921,2.330391239);(152.0104062,1.965753033);(153.0182308,1.171490301);(174.0311413,1.2297776);(188.0467905,1.271173823);(190.0260554,1.249604877);(200.0104062,1.63141762);(202.0260554,2.20869645);(203.03388,1.07251142);(204.0417046,1.569568641);(214.0260554,3.821638094);(215.03388,1.747795163);(216.0417046,1.818326974);(217.0495292,0.9674406015);(228.0417046,2.264624766);(229.0495292,0.8690445694);(230.0573538,5.777826616);(240.0417046,2.293526693);(241.0495292,2.031862179);(257.0444433,1.221271102);(258.0522679,9.304811388);(259.0556608,1.489603308) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (73.04679982,5.490975651);(75.02606472,0.9188831041);(106.0413131,1.415851033);(107.0491377,1.729934187);(113.0417139,0.8603465858);(115.0573631,1.102064333);(122.0362272,1.134496658);(123.0440518,2.32637472);(148.0154921,0.9991297239);(149.0233167,1.674790272);(175.0389659,1.008738229);(237.0761518,0.8192133516);(252.0996256,1.110539674);(253.0710659,0.8224416979);(253.1074502,0.9477925035);(279.0503308,0.8440543968);(286.0655792,0.8072792782);(288.0812284,1.876720585);(289.089053,2.068734363);(315.0683179,2.322921764);(328.0761425,0.8291328433);(329.0839671,3.357082319);(330.0865779,0.8236795077);(330.0917917,1.825987267);(331.0996163,1.617565959);(359.1129276,1.662379905);(374.1364014,1.515668112);(386.1000171,1.424442013);(387.1078417,5.322907572);(388.1100325,1.699487387);(402.1313155,1.037597898) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.538555378);(26.01510062,1.004078364);(27.02292522,2.347166367);(106.0413131,3.291144792);(107.0491377,1.620488566);(122.0362272,2.221743727);(123.0440518,1.057464442);(136.0154921,2.540010587);(137.0233167,2.065344911);(148.0154921,2.330391239);(152.0104062,1.965753033);(153.0182308,1.171490301);(174.0311413,1.2297776);(188.0467905,1.271173823);(190.0260554,1.249604877);(200.0104062,1.63141762);(202.0260554,2.20869645);(203.03388,1.07251142);(204.0417046,1.569568641);(214.0260554,3.821638094);(215.03388,1.747795163);(216.0417046,1.818326974);(217.0495292,0.9674406015);(228.0417046,2.264624766);(229.0495292,0.8690445694);(230.0573538,5.777826616);(240.0417046,2.293526693);(241.0495292,2.031862179);(257.0444433,1.221271102);(258.0522679,9.304811388);(259.0556608,1.489603308) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,1.538555378);(26.01510062,1.004078364);(27.02292522,2.347166367);(106.0413131,3.291144792);(107.0491377,1.620488566);(122.0362272,2.221743727);(123.0440518,1.057464442);(136.0154921,2.540010587);(137.0233167,2.065344911);(148.0154921,2.330391239);(152.0104062,1.965753033);(153.0182308,1.171490301);(174.0311413,1.2297776);(188.0467905,1.271173823);(190.0260554,1.249604877);(200.0104062,1.63141762);(202.0260554,2.20869645);(203.03388,1.07251142);(204.0417046,1.569568641);(214.0260554,3.821638094);(215.03388,1.747795163);(216.0417046,1.818326974);(217.0495292,0.9674406015);(228.0417046,2.264624766);(229.0495292,0.8690445694);(230.0573538,5.777826616);(240.0417046,2.293526693);(241.0495292,2.031862179);(257.0444433,1.221271102);(258.0522679,9.304811388);(259.0556608,1.489603308) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (27.0234751,0.0007090158);(43.01838972,0.0306648289);(51.0234751,0.000269842);(57.03403978,0.1376782656);(67.01838972,0.000018947);(68.99765427,0.0128464025);(81.03403978,0.0000371828);(92.99765427,0.0001480421);(149.0602545,0.0000363223);(151.0395191,0.0001772598);(153.0187836,0.0004301229);(161.023869,0.0000570402);(185.023869,0.0038375065);(187.0031336,0.0002411531);(187.0395191,0.0003299184);(203.0344337,0.1703947496);(211.0395191,0.0906114975);(213.0187836,0.002325095);(215.0344337,0.0014046079);(217.0500838,0.0655816942);(229.0500838,1.301151688);(233.0449984,0.0723338774);(241.0500838,2.155706453);(243.0293483,0.2650559864);(259.0606485,95.6879525) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (27.0234751,0.0000173786);(43.01838972,0.0737409545);(51.0234751,0.0024746916);(57.03403978,0.0082768846);(67.01838972,0.0005242731);(68.99765427,0.2235806057);(81.03403978,0.001097231);(92.99765427,0.0004706353);(149.0602545,0.0010798527);(151.0395191,0.0084730685);(153.0187836,0.0036857288);(161.023869,0.0010900039);(185.023869,0.0045299292);(187.0031336,0.0005471682);(187.0395191,0.0090947063);(203.0344337,0.1906695577);(211.0395191,0.3171524589);(213.0187836,0.0095576342);(215.0344337,0.0308400736);(217.0500838,1.122043777);(229.0500838,1.395119303);(233.0449984,0.9108953425);(241.0500838,4.37727193);(243.0293483,0.6680835688);(259.0606485,90.63968324) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (27.0234751,0.3297566739);(43.01838972,1.932110802);(51.0234751,1.351905783);(57.03403978,2.469633205);(67.01838972,0.4398157177);(68.99765427,5.111809631);(81.03403978,0.1192896929);(92.99765427,0.3536553513);(149.0602545,0.8234656362);(151.0395191,1.383954192);(153.0187836,1.819167934);(161.023869,0.5424753793);(185.023869,6.109735203);(187.0031336,0.4854529295);(187.0395191,1.152248206);(203.0344337,6.501188295);(211.0395191,24.16316713);(213.0187836,0.6986294999);(215.0344337,0.887232322);(217.0500838,2.260617083);(229.0500838,10.76758927);(233.0449984,0.7454091212);(241.0500838,18.25255264);(243.0293483,1.407233315);(259.0606485,9.891904988) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (17.00273965,0.1518491143);(25.00782503,0.0033761307);(29.00273965,0.0183109649);(41.00273965,0.0617317981);(49.00782503,0.000020026);(55.01838972,0.0246772417);(65.00273965,0.000405922);(79.01838972,0.0000134947);(95.01330434,0.000008845);(123.0446045,0.0000199648);(147.0446045,0.0002314742);(149.023869,0.0005108788);(151.0031336,0.0000413905);(159.008219,0.0000045312);(159.0446045,0.0000512645);(177.0187836,0.0001116231);(183.008219,0.0000504535);(185.023869,0.001934182);(189.0187836,0.0000162272);(189.0551691,0.0171408708);(201.0187836,0.006090403);(209.023869,0.0413735669);(211.0031336,0.0000713626);(213.0187836,0.0001246549);(214.9980482,0.0000019775);(215.0344337,0.1610516438);(227.0344337,1.072617068);(231.0293483,0.0196715089);(239.0344337,0.7695251394);(241.0136983,0.0330842432);(257.0449984,97.61588203) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (17.00273965,0.136374582);(25.00782503,0.0392994038);(29.00273965,0.0721655854);(41.00273965,0.3289962728);(49.00782503,0.0009092779);(55.01838972,0.108031115);(65.00273965,0.0057535767);(79.01838972,0.0022082972);(123.0446045,0.0005732701);(135.008219,0.0007610376);(147.0446045,0.0132726179);(149.023869,0.0235714333);(151.0031336,0.0069906773);(159.008219,0.0025085985);(159.0446045,0.0006135986);(177.0187836,0.0005678444);(183.008219,0.0075191388);(185.023869,0.063625433);(189.0187836,0.0084792591);(189.0551691,0.0952852345);(201.0187836,0.381779419);(209.023869,0.4120112056);(211.0031336,0.0029015366);(213.0187836,0.0106057349);(214.9980482,0.0003688834);(215.0344337,1.338021083);(227.0344337,4.070357415);(231.0293483,1.14053524);(239.0344337,1.674927668);(241.0136983,0.0929413787);(257.0449984,89.95804418) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (17.00273965,0.2885416232);(25.00782503,0.4269359125);(29.00273965,0.3317911723);(41.00273965,2.511569967);(49.00782503,0.8188387006);(55.01838972,4.336477665);(65.00273965,1.979424437);(79.01838972,1.860907027);(123.0446045,0.6586577181);(135.008219,0.6475692169);(147.0446045,2.112856155);(149.023869,3.151675427);(151.0031336,2.501484899);(159.008219,1.217200494);(159.0446045,0.2133689466);(163.0395191,0.3762746717);(183.008219,0.3613028259);(185.023869,5.945095422);(189.0187836,4.11233948);(189.0551691,1.74199508);(201.0187836,9.415741351);(209.023869,4.764225895);(211.0031336,0.33339912);(213.0187836,0.9888872864);(214.9980482,0.5998690235);(215.0344337,9.071305687);(227.0344337,14.27180562);(231.0293483,10.49322881);(239.0344337,2.207259475);(241.0136983,0.7667627269);(257.0449984,11.49320816) | |
| 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 | (67.01784,18.7);(67.01784,18.7);(68.99711,31.77);(79.01784,11.21);(95.04914,14.02);(95.04914,14.02);(107.04914,13.1);(111.04406,20.18);(111.04406,20.18);(111.04406,20.18);(123.04406,20.47);(123.04406,20.47);(123.04406,20.47);(123.04406,20.47);(137.02332,39.1);(137.02332,39.1);(137.02332,39.1);(137.02332,39.1);(137.02332,39.1);(139.03897,32.23);(139.03897,32.23);(149.02332,40.16);(149.02332,40.16);(149.02332,40.16);(149.02332,40.16);(153.01824,22.08);(153.01824,22.08);(153.01824,22.08);(153.01824,22.08);(175.03897,15.67);(175.03897,15.67);(175.03897,15.67);(179.03389,18.43);(179.03389,18.43);(179.03389,18.43);(179.03389,18.43);(179.03389,18.43);(179.03389,18.43);(179.03389,18.43);(189.05462,31.31);(189.05462,31.31);(189.05462,31.31);(191.03389,100.0);(191.03389,100.0);(191.03389,100.0);(191.03389,100.0);(191.03389,100.0);(191.03389,100.0);(191.03389,100.0);(191.03389,100.0);(203.03389,26.13);(203.03389,26.13);(203.03389,26.13);(205.04954,15.28);(205.04954,15.28);(205.04954,15.28);(213.05462,27.6);(213.05462,27.6);(213.05462,27.6);(213.05462,27.6);(215.03389,63.75);(215.03389,63.75);(215.03389,63.75);(215.03389,63.75);(215.03389,63.75);(215.03389,63.75);(215.03389,63.75);(215.03389,63.75);(215.03389,63.75);(215.03389,63.75);(217.04954,51.6);(217.04954,51.6);(217.04954,51.6);(217.04954,51.6);(217.04954,51.6);(217.04954,51.6);(229.04954,50.54);(229.04954,50.54);(229.04954,50.54);(229.04954,50.54);(229.04954,50.54);(229.04954,50.54);(229.04954,50.54);(229.04954,50.54);(231.06519,31.45);(231.06519,31.45);(231.06519,31.45);(231.06519,31.45);(231.06519,31.45);(231.06519,31.45);(231.06519,31.45);(231.06519,31.45);(231.06519,31.45);(231.06519,31.45);(231.06519,31.45);(231.06519,31.45);(231.06519,31.45);(231.06519,31.45);(231.06519,31.45);(231.06519,31.45);(231.06519,31.45);(231.06519,31.45);(233.04445,14.44);(241.04954,25.07);(241.04954,25.07);(241.04954,25.07);(241.04954,25.07);(241.04954,25.07);(241.04954,25.07);(241.04954,25.07);(241.04954,25.07) | |
| 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);(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);(257.04555,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,31.48);(161.02442,16.43);(161.02442,16.43);(161.02442,16.43);(185.02442,100.0);(185.02442,100.0);(185.02442,100.0);(185.02442,100.0);(185.02442,100.0);(187.04007,23.06);(187.04007,23.06);(201.01933,10.54);(201.01933,10.54);(201.01933,10.54);(201.01933,10.54);(201.01933,10.54);(201.01933,10.54);(203.03498,50.99);(203.03498,50.99);(203.03498,50.99);(203.03498,50.99);(203.03498,50.99);(203.03498,50.99);(211.04007,10.28);(211.04007,10.28);(211.04007,10.28);(215.03498,73.45);(215.03498,73.45);(215.03498,73.45);(215.03498,73.45);(215.03498,73.45);(215.03498,73.45);(215.03498,73.45);(215.03498,73.45);(215.03498,73.45);(227.03498,35.03);(227.03498,35.03);(227.03498,35.03);(227.03498,35.03);(227.03498,35.03);(227.03498,35.03);(227.03498,35.03);(227.03498,35.03);(227.03498,35.03);(241.01425,29.93);(257.04555,20.42);(257.04555,20.42);(257.04555,20.42);(257.04555,20.42);(257.04555,20.42);(257.04555,20.42);(257.04555,20.42);(257.04555,20.42) |
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