Galloyl glucose
precursor
Showing entry for Galloyl glucose
Identification
- PhytoHub ID
- PHUB000307
- Name
- Galloyl glucose
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 332.261
- Monoisotopic Mass
- 332.074346715
- Chemical Formula
- C13H16O10
- IUPAC Name
- (3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl 3,4,5-trihydroxybenzoate
- InChI Key
- KGHSLXLLBHRMML-PHSPRSPYSA-N
- InChI Identifier
InChI=1S/C13H16O10/c1-21-12-9(18)8(17)10(19)13(23-12)22-11(20)4-2-5(14)7(16)6(15)3-4/h2-3,8-10,12-19H,1H3/t8-,9-,10+,12-,13?/m0/s1
- SMILES
CO[C@H]1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
- Structure
Structure for Galloyl glucose
Calculated Properties
- Solubility (ALOGPS)
- 2.02e+01 g/l
- LogS (ALOGPS)
- -1.22
- LogP (ALOGPS)
- -0.71
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 6
- Rotatable Bond Count
- 4
- Polar Surface Area
- 166.14000000000001
- Refractivity
- 71.50670000000001
- Polarizability
- 29.732882140936415
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -3.712018334954593
- pKa (strongest acidic)
- 8.082612240623572
- 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
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Benzoic acids and derivatives
- Direct Parent Name
- Galloyl esters
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Acetals", "Benzoyl derivatives", "Carboxylic acid esters", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Monosaccharides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Polyols", "Pyrogallols and derivatives", "Secondary alcohols", "m-Hydroxybenzoic acid esters", "p-Hydroxybenzoic acid alkyl esters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Acetal", "Alcohol", "Aromatic heteromonocyclic compound", "Benzenetriol", "Benzoate ester", "Benzoyl", "Carboxylic acid derivative", "Carboxylic acid ester", "Galloyl ester", "Glycosyl compound", "Hydrocarbon derivative", "M-hydroxybenzoic acid ester", "Monocarboxylic acid or derivatives", "Monosaccharide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "P-hydroxybenzoic acid alkyl ester", "P-hydroxybenzoic acid ester", "Phenol", "Polyol", "Pyrogallol derivative", "Secondary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (29.00219012,1.87124986);(56.99710422,1.927467775);(58.00492882,1.403051345);(59.01275342,8.028733333);(60.02057802,3.120194064);(71.01275342,2.146664456);(73.02840262,5.846259697);(74.03622722,2.136063902);(89.02331672,8.487774756);(90.03114132,2.448891078);(91.03896592,1.938140698);(101.0233167,1.499563007);(103.0389659,6.079125757);(104.0467905,1.436750299);(119.03388,3.541829356);(120.0417046,1.814360582);(125.0233167,3.289648839);(153.0182308,7.704971954);(154.0260554,1.551255285);(162.0522679,2.753451696);(163.0600925,1.554917931);(170.0209695,2.229403308);(241.0342715,1.733992812);(242.0420961,1.454878511);(257.0291856,1.842985976);(271.0448348,2.921110651);(272.0526594,1.713798131);(301.0553981,4.724154094);(302.0632227,2.11751768);(314.0632227,5.463925977);(315.0710473,5.21786719) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (33.03403978,0.4515947881);(73.0289544,1.068008002);(75.04460446,0.5095982828);(103.0395191,1.012492647);(105.0551691,0.3829179753);(125.023869,4.216092393);(127.0395191,0.5198003764);(133.0500838,0.5628656727);(143.0344337,0.3598704775);(145.0500838,2.0006441);(147.0657338,1.116016623);(153.0187836,24.5488357);(155.0344337,0.5619346215);(159.0293483,0.4980167002);(159.0657338,0.337412441);(161.0449984,1.156619815);(163.0606485,9.734017216);(165.0762985,0.5516294497);(169.0136983,0.5995821085);(171.0293483,24.63338739);(175.0606485,0.5325128695);(181.0712131,0.6761554992);(211.0242629,0.612733842);(241.0348276,0.6619809801);(243.0504777,0.3987758098);(271.0453923,0.4571306035);(297.0610424,0.4162747134);(301.055957,0.8368840809);(303.0716071,0.5004239326);(315.0716071,8.249857079);(333.0821717,11.8359338) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (33.03403978,0.8923192009);(43.01838972,0.4792405505);(56.99765427,0.3311244999);(61.0289544,0.284647575);(73.0289544,0.8671375903);(75.04460446,0.4519987317);(103.0395191,0.4349745689);(113.023869,0.2646669496);(123.008219,0.5168536401);(125.023869,10.31007507);(127.0395191,1.459351991);(133.0500838,0.308202116);(139.0031336,0.2363912115);(141.0187836,0.3367651951);(143.0344337,0.2284762135);(145.0500838,4.104710838);(147.0657338,0.5341872106);(153.0187836,42.05287025);(155.0344337,0.493923657);(161.0449984,0.2246981441);(163.0606485,7.889944756);(169.0136983,1.035895283);(171.0293483,17.58815384);(181.0712131,0.6533700123);(211.0242629,0.27742489);(271.0453923,0.2570310164);(297.0610424,0.7330714969);(301.055957,0.4075042253);(303.0716071,1.421087383);(315.0716071,2.875989445);(333.0821717,2.047912436) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,4.85654492);(45.03403978,0.6830074535);(59.01330434,0.8794382078);(61.0289544,3.226977929);(63.04460446,0.6685238302);(67.01838972,0.894908625);(69.03403978,0.9285256615);(73.0289544,3.482328023);(75.04460446,1.747480262);(80.99765427,1.115691646);(95.01330434,1.103485734);(97.0289544,2.859294101);(103.0395191,5.314168266);(105.0551691,1.164434584);(111.008219,0.6376558527);(113.023869,2.007928866);(123.008219,2.718626999);(125.023869,16.13304078);(127.0395191,3.074916615);(133.0500838,1.031216326);(139.0031336,0.9256525335);(141.0187836,1.593837317);(143.0344337,1.006217529);(145.0500838,3.742985491);(147.0657338,3.818120102);(153.0187836,24.28727859);(155.0344337,0.8985835776);(157.0500838,0.7337962431);(163.0606485,2.417723988);(171.0293483,5.444212784);(315.0716071,0.6033971567) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (31.01838972,0.4636918837);(41.00273965,0.4293498189);(59.01330434,1.151064303);(71.01330434,1.447591997);(73.0289544,1.931667804);(75.04460446,0.455764971);(87.00821896,0.8216749698);(89.02386902,3.6906779);(101.023869,1.031077523);(103.0395191,3.445225328);(105.0551691,0.5434795299);(115.0395191,0.4531061058);(125.023869,5.200470907);(133.0500838,1.46556188);(135.0657338,0.615443618);(149.0449984,0.4590920525);(151.0031336,14.14912484);(161.0449984,3.835642087);(166.9980482,0.5269399784);(169.0136983,25.11334691);(179.0555631,0.7211516595);(211.0242629,1.382879009);(239.0191776,0.6980497779);(241.0348276,2.993457979);(243.0504777,0.572166996);(253.0348276,0.4907854985);(271.0453923,1.372748934);(299.0403069,1.274785876);(301.055957,0.5709481463);(313.055957,3.325528962);(331.0665217,19.36750276) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,1.864444808);(56.99765427,1.147672801);(59.01330434,2.723146901);(71.01330434,1.323204325);(73.0289544,2.82032636);(87.00821896,1.461898708);(89.02386902,2.702047323);(101.023869,1.552553514);(103.0395191,1.407406454);(119.0344337,0.6431282274);(123.008219,0.8454238);(125.023869,13.24306083);(127.0031336,0.7141154868);(131.0344337,3.437720951);(143.0344337,1.052028072);(145.0500838,1.044596819);(151.0031336,7.263797312);(157.0136983,0.6347758238);(159.0293483,0.9523706714);(161.0449984,10.39132013);(166.9980482,0.8462095434);(169.0136983,27.1260405);(179.0555631,2.014663746);(181.0136983,0.87395394);(211.0242629,1.180861818);(241.0348276,0.8756772604);(271.0453923,0.6149243759);(299.0403069,1.28439373);(301.055957,0.8035796787);(313.055957,3.922190266);(331.0665217,3.232465829) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (29.00273965,2.220472314);(41.00273965,7.010660717);(43.01838972,6.500581199);(44.99765427,2.151106659);(45.03403978,0.698135062);(55.01838972,0.5936145358);(56.99765427,3.815586987);(59.01330434,6.896156525);(71.01330434,4.493941652);(73.0289544,5.675317924);(75.04460446,0.6661052698);(87.00821896,0.9044529208);(89.02386902,1.368882122);(95.01330434,0.7195495225);(96.99256889,0.5952762042);(101.023869,1.594914275);(103.0395191,1.154014267);(111.008219,0.7755276191);(123.008219,1.830005259);(125.023869,9.444887857);(131.0344337,4.191769761);(147.0293483,0.9003373834);(151.0031336,8.900346237);(153.0187836,1.117615634);(155.0344337,0.651265828);(161.0449984,0.6251624146);(166.9980482,1.079573892);(169.0136983,19.59144491);(181.0136983,1.971378489);(209.0086129,0.6104187653);(211.0242629,1.251497797) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Pomegranate juice | Beverages, Non-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