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Molecule
Theaflavin-3-Gallate
CAS: 30462-34-1 · C36H28O16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 30462-34-1
- Molecular Formula
- C36H28O16
- Molecular Mass
- 716.60 g/mol
Identifiers
CAS Registry Number
30462-34-1
SMILES
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(=O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)c2c1)c1cc(O)c(O)c(O)c1
InChI Key
KMJPKUVSXFVQGZ-WQLSNUALSA-N
InChI
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-/m1/s1
Names and Synonyms
- Theaflavin-3-Gallate Synonym
- 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 Synonym
- 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-[2α(2R*,3R*),3α]]- Synonym
- Gallic acid, monoester with 3,4,6-trihydroxy-1,8-bis(3,5,7-trihydroxy-2-chromanyl)-5H-benzocyclohepten-5-one Synonym
- Gallic acid, monoester with 3,4,6-trihydroxy-1,8-bis(3α,5,7-trihydroxy-2α-chromanyl)-5H-benzocyclohepten-5-one Synonym
- Theaflavin monogallate Synonym
- Theaflavin 3-gallate Synonym
- Theaflavin monogallate A Synonym
- (-)-Theaflavin monogallate A Synonym
- Theaflavin 2A Synonym
- Theaflavin 2 Synonym
- Theaflavin 3-O-gallate Synonym
- TF2A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 716.60 g/mol | CAS Common Chemistry |
| 716.6040000000003 g/mol | RDKit | |
| 716.604 g/mol | RDKit | |
| 717.612 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Theaflavin-3-gallate | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1CC=2C(O)=CC(O)=CC2OC1C=3C=C(O)C(=O)C4=C(O)C(O)=CC(=C4C3)C5OC=6C=C(O)C=C(O)C6CC5O)C7=CC(O)=C(O)C(O)=C7 | CAS Common Chemistry |
| InChI | 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-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KMJPKUVSXFVQGZ-WQLSNUALSA-N | CAS Common Chemistry |
| Name | Theaflavin 3-gallate | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 284.35999999999996 Ų | RDKit |
| 284.36 Ų | RDKit | |
| LogP | 3.194900000000003 | RDKit |
| 3.1949 | RDKit | |
| Molar Refractivity | 175.5482999999999 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 716.137734816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 716.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C36H28O16.
