Theogallin
precursor
Showing entry for Theogallin
Identification
- PhytoHub ID
- PHUB000314
- Name
- Theogallin
- Systematic Name
- Not Available
- Synonyms
- 3-Galloylquinic acid
- 5-O-Galloylquinic acid
- CAS Number
- Not Available
- Average Mass
- 344.272
- Monoisotopic Mass
- 344.074346715
- Chemical Formula
- C14H16O10
- IUPAC Name
- (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid
- InChI Key
- LDPLFHGGZNSKDS-FTBFGRRBSA-N
- InChI Identifier
InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1
- SMILES
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O)C(O)=O
- Structure
Structure for Theogallin
Calculated Properties
- Solubility (ALOGPS)
- 1.28e+01 g/l
- LogS (ALOGPS)
- -1.43
- LogP (ALOGPS)
- -0.40
- Hydrogen Acceptors
- 9
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 4
- Polar Surface Area
- 184.98
- Refractivity
- 75.4699
- Polarizability
- 30.801878736346907
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.231824173783632
- pKa (strongest acidic)
- 2.7240170878840297
- Number of Rings
- 2
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 9522
- PubChem
- 442988
- Chemistry Dashboard
- DTXSID60332031
- Phenol-Explorer
- 421
- PeakForestCompound
- 000274
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organooxygen compounds
- Super-class
- Organic oxygen compounds
- Sub-class
- Alcohols and polyols
- Direct Parent Name
- Quinic acids and derivatives
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alpha hydroxy acids and derivatives", "Benzoyl derivatives", "Carbonyl compounds", "Carboxylic acid esters", "Carboxylic acids", "Cyclohexanols", "Dicarboxylic acids and derivatives", "Galloyl esters", "Hydrocarbon derivatives", "Organic oxides", "Polyols", "Pyrogallols and derivatives", "Tertiary alcohols", "m-Hydroxybenzoic acid esters", "p-Hydroxybenzoic acid alkyl esters"]
- External Descriptor Annotations
- ["gallate ester", "monocarboxylic acid", "tertiary alcohol"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alpha-hydroxy acid", "Aromatic homomonocyclic compound", "Benzenetriol", "Benzenoid", "Benzoate ester", "Benzoic acid or derivatives", "Benzoyl", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Carboxylic acid ester", "Cyclohexanol", "Dicarboxylic acid or derivatives", "Gallic acid or derivatives", "Galloyl ester", "Hydrocarbon derivative", "Hydroxy acid", "M-hydroxybenzoic acid ester", "Monocyclic benzene moiety", "Organic oxide", "P-hydroxybenzoic acid alkyl ester", "P-hydroxybenzoic acid ester", "Phenol", "Polyol", "Pyrogallol derivative", "Quinic acid", "Secondary alcohol", "Tertiary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (43.01838972,0.492162716);(125.023869,3.151212999);(127.0395191,1.136010186);(129.0551691,3.868331022);(131.0708192,1.486538883);(145.0500838,0.5919648862);(147.0657338,0.4687669233);(153.0187836,12.88155215);(155.0344337,0.8821014251);(157.0500838,2.083654355);(159.0657338,1.16208686);(171.0293483,1.174791256);(173.0449984,1.131834808);(175.0606485,7.47754705);(177.0762985,0.7796271695);(193.0136983,0.4535144317);(193.0712131,1.555868782);(195.0293483,0.7044781887);(197.0449984,0.6159216377);(279.0504777,0.4010909881);(281.0661278,4.335826125);(283.0453923,0.410990248);(283.0817778,0.5530212987);(297.0610424,1.470846096);(299.0766924,12.61646076);(301.0923425,1.442710555);(309.0610424,1.225532263);(313.055957,0.4919800541);(315.0716071,0.8807548161);(327.0716071,11.54525964);(345.0821717,22.52756143) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (43.01838972,0.6105579542);(73.0289544,0.3829651737);(89.02386902,0.3777304299);(125.023869,7.136619336);(127.0395191,1.473114694);(129.0551691,4.381675616);(131.0708192,2.610115866);(145.0500838,0.9309269471);(147.0657338,0.6699388155);(153.0187836,24.26780646);(155.0344337,0.9691113372);(157.0500838,3.934968394);(159.0657338,1.751090974);(163.0606485,0.4445564411);(171.0293483,0.8203671269);(173.0449984,0.7626346107);(175.0606485,7.117420507);(193.0712131,1.276809253);(279.0504777,0.4291936);(281.0661278,6.32852489);(283.0817778,1.441167095);(287.0766924,0.4532295502);(289.0923425,0.3822468274);(297.0610424,0.6559212273);(299.0766924,8.022590634);(301.0923425,1.308237493);(309.0610424,4.452661436);(313.055957,0.5686476692);(315.0716071,1.133914088);(327.0716071,9.187317381);(345.0821717,5.717938176) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (43.01838972,2.670747609);(67.01838972,2.448448294);(69.03403978,1.298663085);(80.99765427,2.167243455);(83.01330434,0.8536169063);(87.04460446,0.7919668387);(89.02386902,0.7504413397);(95.01330434,2.155258171);(97.0289544,5.502840504);(111.008219,1.2386536);(115.0395191,2.570875471);(117.0551691,1.487646931);(123.008219,5.280963241);(125.023869,9.139775176);(127.0395191,1.797897883);(129.0551691,6.74042735);(131.0708192,1.60470164);(137.023869,1.843332998);(145.0500838,3.498066192);(147.0657338,1.057358438);(153.0187836,25.96196987);(155.0344337,1.544606274);(157.0500838,2.468793638);(159.0657338,2.626182141);(175.0606485,4.272208879);(183.0293483,0.7683451823);(193.0136983,2.303273361);(239.0555631,0.9733228578);(281.0661278,2.394708138);(287.0766924,1.038168777);(289.0923425,0.7494957587) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (87.00821896,3.189414702);(89.02386902,0.3078669927);(123.008219,0.2497975156);(125.023869,4.338679239);(129.0551691,0.4185854765);(145.0500838,0.4620786383);(147.0657338,0.4990953067);(151.0031336,1.895425486);(166.9980482,0.5911098417);(169.0136983,9.391501755);(173.0449984,1.641342326);(191.0555631,3.004454883);(195.0293483,0.6739597299);(225.039913,0.2925862913);(237.039913,0.8649719705);(239.0555631,0.3590582476);(255.0504777,0.3320388295);(267.0504777,0.4954199894);(269.0297422,0.3108090027);(269.0661278,0.6420115612);(271.0453923,0.3063377202);(279.0504777,0.2689911192);(281.0661278,7.332864244);(283.0453923,1.118710797);(285.0610424,0.4305147041);(297.0610424,3.062303093);(299.0766924,21.03905869);(311.0403069,0.4674439498);(313.055957,2.030956451);(325.055957,3.678230617);(343.0665217,30.30438083) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (43.01838972,1.796803911);(57.03403978,1.802584342);(73.0289544,0.9863163169);(87.00821896,3.15291718);(103.0395191,2.186142115);(117.0551691,0.7897678276);(123.008219,0.7449972843);(125.023869,8.288722184);(127.0395191,1.581255127);(129.0551691,6.134828002);(131.0708192,2.108750021);(145.0500838,1.315213348);(147.0657338,1.233518861);(151.0031336,3.045038379);(169.0136983,11.81200212);(173.0449984,2.675334817);(191.0555631,1.613643911);(195.0293483,1.524722307);(225.039913,1.527527645);(239.0555631,1.275036742);(253.0348276,1.190391783);(255.0504777,2.543710785);(269.0661278,1.729410986);(281.0661278,8.252233175);(283.0453923,1.189936629);(297.0610424,4.070671689);(299.0766924,12.90396347);(313.055957,1.132609078);(325.055957,3.60442089);(327.0352216,0.8591276804);(343.0665217,6.92840139) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (43.01838972,1.175858604);(44.99765427,0.9857397263);(57.03403978,0.974524563);(71.01330434,0.9531058331);(73.0289544,1.09263198);(103.0395191,1.909071343);(107.0133043,0.8880903556);(111.008219,1.039892354);(123.008219,2.70968342);(125.023869,13.83117111);(127.0395191,1.889606569);(129.0551691,3.616540351);(131.0708192,1.355491386);(143.0344337,1.62149846);(145.0500838,9.315583327);(147.0657338,5.398284555);(151.0031336,9.324417365);(153.0187836,1.666345338);(155.0344337,1.086842754);(166.9980482,1.029663014);(169.0136983,24.38684514);(173.0449984,3.51704143);(181.0136983,2.271134695);(183.0293483,0.801254999);(195.0293483,1.153257278);(237.039913,1.048942567);(239.0555631,0.8575181479);(271.0453923,0.9215761444);(281.0661278,1.362361051);(299.0766924,0.9398975889);(325.055957,0.8761285587) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Black tea | Teas and herbal teas | Publications | Show | |
| Green tea | Teas and herbal teas | 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