Theaflavin 3-O-gallate
precursor
Showing entry for Theaflavin 3-O-gallate
Identification
- PhytoHub ID
- PHUB000288
- Name
- Theaflavin 3-O-gallate
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 716.604
- Monoisotopic Mass
- 716.137734822
- Chemical Formula
- C36H28O16
- IUPAC Name
- (3R)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-1-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-8-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
- InChI Key
- KMJPKUVSXFVQGZ-AAAVWHKFSA-N
- InChI Identifier
InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29+,34?,35?/m0/s1
- SMILES
O[C@H]1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O
- Structure
Structure for Theaflavin 3-O-gallate
Calculated Properties
- Solubility (ALOGPS)
- 1.21e-01 g/l
- LogS (ALOGPS)
- -3.77
- LogP (ALOGPS)
- 3.02
- Hydrogen Acceptors
- 15
- Hydrogen Donors
- 11
- Rotatable Bond Count
- 5
- Polar Surface Area
- 284.35999999999996
- Refractivity
- 180.03209999999999
- Polarizability
- 69.34437477768645
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.547113892147276
- pKa (strongest acidic)
- 7.576840675088048
- Number of Rings
- 7
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Flavan-3-ols
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Flavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Flavans
- Direct Parent Name
- Catechins
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Benzoyl derivatives", "Carboxylic acid esters", "Galloyl esters", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Polyols", "Pyrogallols and derivatives", "Secondary alcohols", "Tropolones", "Vinylogous acids", "m-Hydroxybenzoic acid esters", "p-Hydroxybenzoic acid alkyl esters"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alcohol", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzoate ester", "Benzoic acid or derivatives", "Benzopyran", "Benzoyl", "Carboxylic acid derivative", "Carboxylic acid ester", "Catechin", "Chromane", "Ether", "Gallic acid or derivatives", "Galloyl ester", "Hydrocarbon derivative", "Hydroxyflavonoid", "M-hydroxybenzoic acid ester", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "P-hydroxybenzoic acid alkyl ester", "P-hydroxybenzoic acid ester", "Phenol", "Polyol", "Pyrogallol derivative", "Secondary alcohol", "Tropolone", "Tropone", "Vinylogous acid"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (123.0446045,4.146206719);(125.023869,2.773379957);(125.0602545,1.011571244);(127.0759046,0.8421037431);(129.0915547,0.8217237235);(131.1072047,0.8117280336);(139.0395191,12.46803604);(141.0551691,0.6077847687);(145.0864693,0.5092633259);(147.1021193,0.5092633259);(153.0187836,11.84074085);(171.0293483,0.8623837044);(365.0661278,1.182946717);(383.0766924,1.283208104);(385.0923425,0.5098137055);(411.0716071,1.025438088);(413.0872571,2.990034852);(529.1134719,1.60062171);(535.087651,1.41517619);(537.1033011,0.5098137055);(545.1083865,1.316445449);(547.1240366,7.835955298);(549.1396866,1.311311507);(565.0982157,1.143538061);(565.1346012,2.05369666);(591.1138658,1.079455896);(595.1087804,0.9156123619);(607.1087804,1.053768711);(699.1349952,4.225983329);(699.1349952,9.163502971);(717.1455598,22.17949124) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (123.0446045,5.206086821);(125.023869,3.973077946);(139.0395191,32.71213988);(145.0864693,0.9314903774);(147.1021193,0.9314903774);(151.0395191,3.419572948);(153.0187836,14.56285378);(153.0551691,0.8494986181);(169.0500838,0.8465174072);(321.0610424,1.334265014);(365.0661278,1.101556909);(383.0766924,0.8027720347);(385.0923425,0.8469579251);(393.0610424,1.328020385);(395.0766924,1.09009119);(411.0716071,1.282543743);(413.0872571,3.089435642);(529.1134719,1.260534788);(533.1083865,0.90589062);(535.087651,1.191126313);(535.1240366,1.828679485);(537.1033011,0.8469579251);(547.1240366,3.770678115);(563.0825657,0.9666247403);(565.0982157,1.236257218);(565.1346012,0.9651166511);(687.1349952,2.048223217);(687.1349952,1.626199532);(699.1349952,2.110194284);(699.1349952,4.345220398);(717.1455598,2.58992572) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (69.03403978,1.739104778);(80.99765427,1.951494375);(95.01330434,1.420294042);(97.0289544,3.560042369);(107.0496898,1.985776521);(109.0653399,1.361721179);(111.08099,1.192056451);(123.008219,3.597397119);(123.0446045,16.21763913);(125.023869,3.401893968);(125.0602545,2.829405792);(127.0395191,1.576745555);(127.0759046,1.543946949);(129.0915547,1.222715846);(135.0446045,1.314616856);(139.0395191,10.99566187);(149.023869,2.89059911);(151.0395191,1.721216698);(153.0187836,13.46940619);(201.0187836,1.571834954);(245.0449984,1.635566751);(365.0661278,1.865084082);(393.0610424,1.895803619);(399.1079926,1.39838902);(415.1029072,1.688683471);(547.1240366,2.927495799);(549.1396866,2.373398642);(551.1189512,1.209598473);(655.1087804,3.063238653);(657.1244305,1.343355226);(699.1349952,5.035816523) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (121.0289544,1.141880166);(123.008219,0.2997000409);(125.023869,5.492634696);(137.023869,4.293645789);(139.0395191,1.145605226);(151.0031336,2.232754136);(166.9980482,0.7071825268);(169.0136983,11.10784186);(179.0344337,1.289019214);(181.0500838,0.6061691164);(303.0504777,0.8000619879);(331.0453923,0.9958132338);(333.0610424,0.6341884134);(383.0766924,1.066378391);(411.0716071,0.4196785031);(535.087651,1.244177846);(545.1083865,1.119469678);(545.1083865,1.116196218);(563.0825657,0.6383302334);(563.1189512,5.012485195);(577.0982157,0.8212044948);(593.0931304,1.643574341);(643.1087804,0.3175827211);(645.1244305,0.3764028254);(657.1244305,0.5179776245);(659.1400805,0.3079906025);(673.1193451,0.5465018234);(673.1193451,0.3998545395);(685.1193451,1.194265066);(697.1193451,7.151913094);(715.1299098,45.3595204) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (121.0289544,0.9833365223);(125.023869,9.30338613);(137.023869,11.5139294);(151.0031336,2.922313887);(169.0136983,14.92729208);(179.0344337,0.7752175059);(383.0766924,1.24915481);(407.0766924,0.9903849068);(411.0716071,2.356272578);(439.0665217,2.267274383);(489.1185573,1.214709471);(517.0770864,0.770459742);(521.1083865,0.7993870326);(535.087651,1.439241429);(545.1083865,1.977047434);(547.087651,0.9125102755);(563.0825657,1.043844266);(563.1189512,2.221962516);(575.0825657,2.444747444);(577.0982157,10.35178621);(589.0982157,3.410992308);(655.1087804,3.616286309);(657.1244305,2.482825182);(659.1400805,2.368219846);(671.103695,1.343988801);(673.1193451,1.594195842);(673.1193451,0.9198958157);(697.1193451,5.232795542);(699.0986097,1.953986159);(699.0986097,0.7620908047);(715.1299098,5.850465367) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (67.01838972,1.294792638);(83.01330434,2.007101868);(91.01838972,0.8964035549);(93.03403978,0.9466904076);(107.0133043,4.320022249);(109.0289544,3.5814537);(111.0446045,1.241614489);(121.0289544,4.729296824);(123.008219,1.525535195);(123.0446045,1.103697641);(125.023869,29.04027016);(127.0395191,0.7935980569);(129.0551691,2.385842829);(131.0708192,2.159916765);(137.023869,4.813910045);(139.0395191,1.309818372);(151.0031336,4.788312112);(153.0187836,0.8411712642);(169.0136983,16.09307292);(179.0344337,1.565276602);(395.0766924,1.176487982);(407.0766924,0.9443422176);(439.0665217,0.8262700472);(529.0770864,0.7654400926);(547.087651,1.001256393);(645.1244305,0.9608054599);(657.1244305,0.7588557187);(671.103695,1.996077326);(673.1193451,2.32102014);(673.1193451,0.8899104982);(697.1193451,2.921736427) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Black 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