Theaflavin monogallates

Base Information

Chemical Name:Theaflavin monogallates
CAS No.:30462-34-1
Molecular Formula:C36H28O16
Molecular Weight:716.609
Hs Code.:
UNII:S6469PF6TK
Metabolomics Workbench ID:144017
ChEMBL ID:CHEMBL3039319
Mol file:30462-34-1.mol

Synonyms:THEAFLAVIN MONOGALLATES;THEAFLAVINE-3-GALLATE;Theaflavin monogallate A;S6469PF6TK;Benzoic acid, 3,4,5-trihydroxy-, 2-(1-(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-8-yl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2R-(2alpha(2R*,3R*),3alpha))-;Benzoic acid, 3,4,5-trihydroxy-, 2-[1-(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, [2R-[2alpha(2R*,3R*),3alpha]]-;Spectrum_000318;SpecPlus_000279;Spectrum2_000162;Spectrum3_000252;Spectrum4_001542;Spectrum5_000104;UNII-S6469PF6TK;BSPBio_001664;KBioGR_002004;KBioSS_000798;DivK1c_006375;(-)-Theaflavin monogallate A;SPBio_000023;Theaflavin -3-gallate(TF2A);CHEMBL3039319;SCHEMBL13300897;SCHEMBL16909926;GTPL12465;KBio1_001319;KBio2_000798;KBio2_003366;KBio2_005934;KBio3_001164;HY-N0245;CCG-38375;SDCCGMLS-0066974.P001;NCGC00179102-01;AC-34091;AS-79323;CS-0008276;SR-05000002777;SR-05000002777-1;[(2R,3R)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[1-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester;Gallic acid, monoester with 3,4,6-trihydroxy-1,8-bis(3alpha,5,7-trihydroxy-2alpha-chromanyl)-5H-benzocyclohepten-5-one

Suppliers and Price of Theaflavin monogallates

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Sigma-Aldrich
Theaflavin 3-gallate phyproof Reference Substance
10mg
$ 280.00

Sigma-Aldrich
Theaflavin monogallate analytical standard
1 mg
$ 646.00

JR MediChem
Theaflavin-3-Gallate(TF-3-G)(NewProduct) 98%
10mg
$ 328.00

DC Chemicals
Theaflavin 3-gallate >98%,StandardReferencesGrade
20 mg
$ 280.00

Crysdot
Theaflavin 3-gallate 95+%
10mg
$ 257.00

Crysdot
Theaflavin 3-gallate 95+%
5mg
$ 168.00

Crysdot
Theaflavin 3-gallate 95+%
25mg
$ 515.00

ChemScene
Theaflavin 3-gallate 98.24%
10mg
$ 686.00

ChemScene
Theaflavin 3-gallate 98.24%
5mg
$ 403.00

Biosynth Carbosynth
Theaflavin-3-O-gallate
2 mg
$ 125.00

Total 46 raw suppliers

Chemical Property of Theaflavin monogallates

Chemical Property:

Vapor Pressure:0mmHg at 25°C
Refractive Index:1.893
Boiling Point:1173.618 °C at 760 mmHg
PKA:6.65±0.20(Predicted)
Flash Point:373.16 °C
PSA：284.36000
Density:1.934 g/cm³
LogP:3.46270
Storage Temp.:-20°C
XLogP3:1.8
Hydrogen Bond Donor Count:11
Hydrogen Bond Acceptor Count:16
Rotatable Bond Count:5
Exact Mass:716.13773480
Heavy Atom Count:52
Complexity:1600

Purity/Quality:

≥98% ^*data from raw suppliers

Theaflavin 3-gallate phyproof Reference Substance ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

Canonical SMILES:C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C4=C(C(=O)C=C(C=C34)C5C(CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O
Isomeric SMILES:C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C4=C(C(=O)C=C(C=C34)[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O
Description Theaflavin-3-gallate is a theaflavin derivative. It can be found in abundance in black tea and is produced during fermentation.It has been studied as a cancer-fighting chemical when combined with cisplatin against ovarian cancer cells.

Technology Process of Theaflavin monogallates

There total 6 articles about Theaflavin monogallates which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 19.0%

: 2596-50-1,4233-96-9,5127-64-0,19065-20-4,107965-88-8,137766-94-0,989-51-5
(-)-epigallocathechin gallate

: 490-46-0
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1[2H]-benzopyran-3,5,7-triol

: 30462-34-1
theaflavin-3-gallate

Guidance literature:: With polyphenol oxidase; In aq. phosphate buffer; for 0.833333h; pH=6; Reagent/catalyst; Enzymatic reaction;
DOI:10.1016/j.tetlet.2014.07.092

Reference yield:

: 2596-50-1,4233-96-9,5127-64-0,19065-20-4,107965-88-8,137766-94-0,989-51-5
(-)-epigallocathechin gallate

: 4-((2R,3R)-3,5,7-Trihydroxy-chroman-2-yl)-[1,2]benzoquinone

: 30462-34-1
theaflavin-3-gallate

Guidance literature:: (-)-epigallocathechin gallate; 4-((2R,3R)-3,5,7-Trihydroxy-chroman-2-yl)-[1,2]benzoquinone; In acetone; at 20 ℃; for 0.25h;

With water; In acetone; at 20 ℃; for 0.25h;
DOI:10.1055/s-0036-1588529