Glucogallin
precursor
Showing entry for Glucogallin
Identification
- PhytoHub ID
- PHUB001425
- Name
- Glucogallin
- Systematic Name
- Not Available
- Synonyms
- 1-O-galloyl-β-D-glucose
- CAS Number
- Not Available
- Average Mass
- 332.261
- Monoisotopic Mass
- 332.074346715
- Chemical Formula
- C13H16O10
- IUPAC Name
- (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 3,4,5-trihydroxybenzoate
- InChI Key
- GDVRUDXLQBVIKP-HQHREHCSSA-N
- InChI Identifier
InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1
- SMILES
OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Structure for Glucogallin
Calculated Properties
- Solubility (ALOGPS)
- 2.21e+01 g/l
- LogS (ALOGPS)
- -1.18
- LogP (ALOGPS)
- -1.27
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 4
- Polar Surface Area
- 177.14
- Refractivity
- 71.68810000000002
- Polarizability
- 29.78717187715076
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.9810938238798306
- pKa (strongest acidic)
- 8.08270189454248
- Number of Rings
- 2
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Miscellaneous polyphenols
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Tannins
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Not Available
- Direct Parent Name
- Tannins
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acetals", "Benzoyl derivatives", "Carboxylic acid esters", "Galloyl esters", "Hexoses", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Pyrogallols and derivatives", "Secondary alcohols", "m-Hydroxybenzoic acid esters", "p-Hydroxybenzoic acid alkyl esters"]
- External Descriptor Annotations
- ["gallate ester", "galloyl beta-D-glucose"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Acetal", "Alcohol", "Aromatic heteromonocyclic compound", "Benzenetriol", "Benzenoid", "Benzoate ester", "Benzoic acid or derivatives", "Benzoyl", "Carboxylic acid derivative", "Carboxylic acid ester", "Gallic acid or derivatives", "Galloyl ester", "Hexose monosaccharide", "Hydrocarbon derivative", "M-hydroxybenzoic acid ester", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "P-hydroxybenzoic acid alkyl ester", "P-hydroxybenzoic acid ester", "Phenol", "Polyol", "Primary alcohol", "Pyrogallol derivative", "Secondary alcohol", "Tannin"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (31.01783932,2.343010288);(43.01783932,4.539618542);(44.02566392,1.508325982);(56.99710422,2.31774783);(59.01275342,8.950190731);(60.02057802,2.869903191);(71.01275342,1.867893188);(72.02057802,1.608928182);(73.02840262,6.935075447);(74.03622722,3.039872216);(88.01549212,1.495461914);(89.02331672,5.431617862);(101.0233167,1.856130992);(103.0389659,8.363865303);(120.0417046,1.642990454);(125.0233167,3.280946681);(134.0573538,3.207880353);(153.0182308,7.894739851);(162.0522679,2.211233327);(163.0600925,1.558711647);(170.0209695,1.790382196);(227.0186223,1.438869818);(241.0342715,1.696969341);(242.0420961,1.445593476);(257.0291856,1.334405912);(271.0448348,2.790476938);(272.0526594,1.805678295);(301.0553981,4.202087943);(302.0632227,1.824503534);(314.0632227,4.433175867);(315.0710473,4.313712697) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.5585989551);(73.0289544,0.5248264536);(103.0395191,0.7216855127);(125.023869,4.271401629);(127.0395191,0.5251080386);(133.0500838,0.4346585906);(145.0500838,2.319904602);(147.0657338,0.9213912013);(153.0187836,24.83562499);(154.9980482,0.3964218472);(155.0344337,0.5826506757);(157.0136983,0.3687371865);(159.0293483,0.4491877787);(159.0657338,0.3708871418);(161.0449984,1.223325081);(161.0813839,0.3702500575);(163.0606485,9.902740506);(163.097034,0.3470152027);(165.0762985,0.6366980312);(169.0136983,0.6210270992);(171.0293483,25.0404574);(175.0606485,0.5569792355);(177.0762985,0.5609804389);(179.0919486,0.5609804389);(181.0712131,0.7851638274);(297.0610424,0.5946336235);(301.055957,0.3426288717);(303.0716071,0.431697089);(315.0716071,7.964430977);(315.0716071,0.3964323937);(333.0821717,12.38347513) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,1.870315935);(45.03403978,0.8313713557);(55.01838972,0.3108336265);(56.99765427,0.324829716);(73.0289544,0.5928639765);(75.04460446,0.2999302885);(101.023869,0.2824267999);(103.0395191,0.4009801925);(113.023869,0.2581429988);(123.008219,0.5041133726);(125.023869,10.03155811);(127.0395191,1.408610758);(141.0187836,0.3524136262);(145.0500838,5.275300326);(147.0657338,0.5894050617);(153.0187836,41.12350814);(155.0344337,0.5841630061);(163.0606485,6.854104129);(169.0136983,1.014411959);(171.0293483,17.39886504);(181.0712131,0.563445048);(211.0242629,0.3404120398);(213.039913,0.3191850225);(215.0555631,0.2584091684);(271.0453923,0.4112007097);(273.0610424,0.4052243205);(275.0766924,0.2506819471);(297.0610424,0.9042481559);(303.0716071,0.8924672719);(315.0716071,3.416803858);(333.0821717,1.929774032) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,5.761754594);(45.03403978,1.393994909);(59.01330434,1.193048198);(69.03403978,0.8927296519);(71.01330434,1.139906359);(73.0289544,1.913711068);(80.99765427,1.072680117);(87.00821896,3.820072993);(89.02386902,2.705798901);(91.03951908,0.9770019266);(95.01330434,1.06094476);(97.0289544,2.74906417);(101.023869,1.711339425);(103.0395191,3.011985101);(113.023869,1.930520299);(123.008219,2.613819989);(125.023869,15.10378481);(127.0395191,2.633350029);(139.0031336,0.9278252849);(141.0187836,2.044714502);(143.0344337,1.000359595);(145.0500838,3.200980384);(147.0657338,3.971528878);(153.0187836,23.13275931);(155.0344337,1.031036602);(157.0500838,0.9149974111);(159.0657338,0.9357021238);(161.0813839,0.9668961174);(163.0606485,1.974815183);(171.0293483,7.1318479);(273.0610424,1.081029407) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (43.01838972,0.574362488);(45.03403978,0.3474322494);(56.99765427,0.54212093);(59.01330434,1.00839842);(71.01330434,0.9056901091);(73.0289544,1.010861587);(85.0289544,0.4889792282);(87.00821896,0.4763486256);(89.02386902,1.848722459);(101.023869,0.4602352547);(103.0395191,2.00638739);(119.0344337,0.3605827207);(125.023869,5.625737022);(133.0500838,1.565643165);(135.0657338,0.3464556886);(149.0449984,0.8424404161);(151.0031336,15.71054956);(161.0449984,4.653301339);(166.9980482,0.5954975637);(169.0136983,27.13746913);(179.0555631,0.8135954456);(193.0136983,0.3559721723);(211.0242629,1.062723632);(227.0191776,0.5629447078);(229.0348276,0.3055121099);(241.0348276,0.5265056056);(245.0661278,0.410970517);(271.0453923,0.3948795372);(301.055957,1.265421809);(313.055957,5.129133025);(331.0665217,22.66512609) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (41.00273965,0.6374796349);(43.01838972,2.16417753);(45.03403978,0.8237166134);(56.99765427,0.6697967056);(59.01330434,2.17310949);(71.01330434,1.891792176);(73.0289544,8.335869736);(89.02386902,0.7132979529);(103.0395191,1.402000361);(123.008219,0.8459794299);(125.023869,13.12297465);(127.0031336,0.8184932148);(131.0344337,1.858494891);(133.0500838,1.116185907);(143.0344337,0.6804649872);(145.0500838,1.062685412);(151.0031336,7.290835392);(152.9823981,0.6569010069);(161.0449984,9.834948833);(166.9980482,0.8405111398);(169.0136983,26.90203726);(179.0555631,2.236136493);(181.0136983,1.177903498);(211.0242629,1.099562325);(227.0191776,0.798987695);(241.0348276,0.79054021);(271.0453923,0.9669041596);(301.055957,1.239226297);(313.055957,3.721536645);(313.055957,0.9222463285);(331.0665217,3.205204023) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,0.8416797733);(41.00273965,7.592808314);(43.01838972,10.26781684);(45.03403978,2.871689493);(55.01838972,0.7869211909);(56.99765427,1.885650167);(59.01330434,7.28995914);(71.01330434,3.764743013);(73.0289544,4.270217569);(87.00821896,0.7948119245);(89.02386902,2.034259343);(95.01330434,0.7886952458);(96.99256889,0.9052536798);(101.023869,0.6746598355);(103.0395191,1.497314685);(111.008219,0.8500526052);(123.008219,2.055033667);(125.023869,10.57485568);(131.0344337,3.851441609);(143.0344337,0.86434374);(151.0031336,8.499187894);(153.0187836,1.166716827);(155.0344337,0.7141854076);(161.0449984,1.669396282);(166.9980482,1.067972383);(169.0136983,18.17568043);(181.0136983,1.571474413);(209.0086129,0.5963072975);(211.0242629,0.7006192146);(269.0297422,0.5680921742);(271.0453923,0.8081601687) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (135.00767,6.37);(145.04954,48.17);(145.04954,48.17);(145.04954,48.17);(145.04954,48.17);(145.04954,48.17);(153.01824,17.84);(153.01824,17.84);(153.01824,17.84);(153.01824,17.84);(153.01824,17.84);(163.0601,17.87);(163.0601,17.87);(163.0601,17.87);(163.0601,17.87);(163.0601,17.87);(163.0601,17.87);(163.0601,17.87);(171.0288,11.24);(171.0288,11.24);(171.0288,11.24);(171.0288,11.24);(171.0288,11.24);(297.06049,10.1);(297.06049,10.1);(297.06049,10.1);(297.06049,10.1);(297.06049,10.1);(297.06049,10.1);(315.07106,35.35);(315.07106,35.35);(315.07106,35.35);(315.07106,35.35);(315.07106,35.35);(315.07106,35.35);(315.07106,35.35);(315.07106,35.35);(315.07106,35.35);(315.07106,35.35);(315.07106,35.35);(315.07106,35.35);(315.07106,35.35);(315.07106,35.35);(333.08162,100.0);(333.08162,100.0);(333.08162,100.0);(333.08162,100.0);(333.08162,100.0);(333.08162,100.0);(333.08162,100.0);(333.08162,100.0);(333.08162,100.0);(333.08162,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (43.01784,11.05);(45.03349,8.13);(57.03349,8.05);(69.03349,7.68);(69.03349,7.68);(73.02841,17.46);(73.02841,17.46);(73.02841,17.46);(75.04406,8.83);(75.04406,8.83);(75.04406,8.83);(97.02841,12.62);(121.04954,7.03);(125.02332,22.77);(125.02332,22.77);(125.02332,22.77);(125.02332,22.77);(125.02332,22.77);(133.04954,8.13);(133.04954,8.13);(133.04954,8.13);(135.00767,49.88);(143.03389,8.55);(143.03389,8.55);(143.03389,8.55);(145.04954,46.33);(145.04954,46.33);(145.04954,46.33);(145.04954,46.33);(145.04954,46.33);(147.06519,12.02);(147.06519,12.02);(147.06519,12.02);(147.06519,12.02);(147.06519,12.02);(153.01824,100.0);(153.01824,100.0);(153.01824,100.0);(153.01824,100.0);(153.01824,100.0);(163.0601,15.57);(163.0601,15.57);(163.0601,15.57);(163.0601,15.57);(163.0601,15.57);(163.0601,15.57);(163.0601,15.57);(171.0288,17.82);(171.0288,17.82);(171.0288,17.82);(171.0288,17.82);(171.0288,17.82);(183.0288,55.56);(195.0288,17.58);(213.03936,32.43);(213.03936,32.43);(213.03936,32.43);(213.03936,32.43);(213.03936,32.43);(215.05501,7.59);(243.04993,27.59);(243.04993,27.59);(243.04993,27.59);(243.04993,27.59);(259.04484,7.77);(259.04484,7.77);(273.06049,21.84);(273.06049,21.84);(273.06049,21.84);(273.06049,21.84);(273.06049,21.84);(275.07614,15.6);(275.07614,15.6);(275.07614,15.6);(277.09179,10.54);(277.09179,10.54);(277.09179,10.54);(291.07106,7.28);(291.07106,7.28);(297.06049,10.73);(297.06049,10.73);(297.06049,10.73);(297.06049,10.73);(297.06049,10.73);(297.06049,10.73);(315.07106,16.01);(315.07106,16.01);(315.07106,16.01);(315.07106,16.01);(315.07106,16.01);(315.07106,16.01);(315.07106,16.01);(315.07106,16.01);(315.07106,16.01);(315.07106,16.01);(315.07106,16.01);(315.07106,16.01);(315.07106,16.01);(315.07106,16.01);(333.08162,14.45);(333.08162,14.45);(333.08162,14.45);(333.08162,14.45);(333.08162,14.45);(333.08162,14.45);(333.08162,14.45);(333.08162,14.45);(333.08162,14.45);(333.08162,14.45) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01784,25.75);(45.03349,23.14);(55.01784,27.76);(57.03349,28.49);(59.04914,8.29);(69.03349,43.18);(69.03349,43.18);(73.02841,16.3);(73.02841,16.3);(73.02841,16.3);(75.04406,16.75);(75.04406,16.75);(75.04406,16.75);(85.02841,21.64);(85.02841,21.64);(85.02841,21.64);(85.02841,21.64);(87.04406,14.62);(87.04406,14.62);(87.04406,14.62);(89.05971,16.9);(89.05971,16.9);(89.05971,16.9);(95.01276,18.68);(107.03389,7.95);(109.02841,17.82);(125.02332,52.92);(125.02332,52.92);(125.02332,52.92);(125.02332,52.92);(125.02332,52.92);(127.03897,18.76);(127.03897,18.76);(127.03897,18.76);(127.03897,18.76);(133.04954,16.22);(133.04954,16.22);(133.04954,16.22);(135.06519,8.85);(135.06519,8.85);(147.06519,17.48);(147.06519,17.48);(147.06519,17.48);(147.06519,17.48);(147.06519,17.48);(151.00258,15.02);(153.01824,100.0);(153.01824,100.0);(153.01824,100.0);(153.01824,100.0);(153.01824,100.0);(155.03389,22.2);(155.03389,22.2);(155.03389,22.2);(155.03389,22.2);(155.03389,22.2);(157.04954,8.44);(157.04954,8.44);(157.04954,8.44);(157.04954,8.44);(159.06519,12.68);(159.06519,12.68);(159.06519,12.68);(159.06519,12.68);(171.0288,33.03);(171.0288,33.03);(171.0288,33.03);(171.0288,33.03);(171.0288,33.03);(183.0288,8.21);(233.06558,20.1);(243.04993,14.08);(243.04993,14.08);(243.04993,14.08);(243.04993,14.08);(257.02919,9.51);(257.02919,9.51);(257.02919,9.51);(259.04484,33.11);(259.04484,33.11) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (119.03498,6.34);(125.02442,32.66);(125.02442,32.66);(125.02442,32.66);(125.02442,32.66);(125.02442,32.66);(129.01933,15.33);(131.03498,10.46);(151.00368,12.39);(151.00368,12.39);(151.00368,12.39);(151.00368,12.39);(161.04555,11.16);(161.04555,11.16);(161.04555,11.16);(161.04555,11.16);(161.04555,11.16);(161.04555,11.16);(161.04555,11.16);(161.04555,11.16);(161.04555,11.16);(163.0612,13.45);(163.0612,13.45);(163.0612,13.45);(163.0612,13.45);(163.0612,13.45);(163.0612,13.45);(166.9986,11.42);(169.01425,63.23);(169.01425,63.23);(169.01425,63.23);(169.01425,63.23);(179.05611,13.92);(179.05611,13.92);(179.05611,13.92);(179.05611,13.92);(179.05611,13.92);(179.05611,13.92);(313.05651,17.36);(313.05651,17.36);(313.05651,17.36);(313.05651,17.36);(313.05651,17.36);(313.05651,17.36);(313.05651,17.36);(313.05651,17.36);(331.06707,100.0);(331.06707,100.0);(331.06707,100.0);(331.06707,100.0);(331.06707,100.0);(331.06707,100.0);(331.06707,100.0);(331.06707,100.0);(331.06707,100.0);(331.06707,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (41.00329,20.94);(59.01385,55.81);(61.0295,16.98);(71.01385,10.31);(71.01385,10.31);(89.02442,10.19);(89.02442,10.19);(95.01385,24.2);(97.0295,17.91);(97.0295,17.91);(119.03498,11.57);(123.00877,37.0);(123.00877,37.0);(123.00877,37.0);(125.02442,79.69);(125.02442,79.69);(125.02442,79.69);(125.02442,79.69);(125.02442,79.69);(131.03498,35.51);(135.00877,43.49);(137.02442,11.65);(137.02442,11.65);(143.03498,20.93);(143.03498,20.93);(143.03498,20.93);(143.03498,20.93);(145.05063,42.24);(145.05063,42.24);(145.05063,42.24);(147.0299,11.61);(147.0299,11.61);(151.00368,81.32);(151.00368,81.32);(151.00368,81.32);(151.00368,81.32);(153.01933,35.26);(153.01933,35.26);(153.01933,35.26);(153.01933,35.26);(153.01933,35.26);(159.06628,10.64);(159.06628,10.64);(161.04555,35.18);(161.04555,35.18);(161.04555,35.18);(161.04555,35.18);(161.04555,35.18);(161.04555,35.18);(161.04555,35.18);(161.04555,35.18);(161.04555,35.18);(163.0612,17.74);(163.0612,17.74);(163.0612,17.74);(163.0612,17.74);(163.0612,17.74);(163.0612,17.74);(166.9986,15.05);(169.01425,100.0);(169.01425,100.0);(169.01425,100.0);(169.01425,100.0);(211.02481,18.98);(211.02481,18.98);(211.02481,18.98);(227.01973,11.88);(275.07724,11.04);(301.05651,10.61);(301.05651,10.61);(301.05651,10.61);(303.07216,12.28);(303.07216,12.28);(303.07216,12.28);(303.07216,12.28);(313.05651,38.61);(313.05651,38.61);(313.05651,38.61);(313.05651,38.61);(313.05651,38.61);(313.05651,38.61);(313.05651,38.61);(313.05651,38.61);(331.06707,38.91);(331.06707,38.91);(331.06707,38.91);(331.06707,38.91);(331.06707,38.91);(331.06707,38.91);(331.06707,38.91);(331.06707,38.91);(331.06707,38.91);(331.06707,38.91) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (41.00329,61.95);(43.01894,7.3);(55.01894,6.61);(59.01385,12.63);(71.01385,10.77);(71.01385,10.77);(96.99312,22.83);(96.99312,22.83);(97.0295,86.39);(97.0295,86.39);(99.00877,15.81);(99.00877,15.81);(109.0295,9.77);(111.00877,31.37);(123.00877,89.32);(123.00877,89.32);(123.00877,89.32);(125.02442,100.0);(125.02442,100.0);(125.02442,100.0);(125.02442,100.0);(125.02442,100.0);(137.02442,7.16);(137.02442,7.16);(141.01933,8.66);(141.01933,8.66);(151.00368,20.89);(151.00368,20.89);(151.00368,20.89);(151.00368,20.89);(166.9986,40.42);(169.01425,29.43);(169.01425,29.43);(169.01425,29.43);(169.01425,29.43) |
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