Theogallin
precursor
Showing entry for Theogallin
Identification
- PhytoHub ID
- PHUB000314
- Name
- Theogallin
- 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
- theogallin
- 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
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)
- -3.2318241737836315
- pKa (strongest acidic)
- 2.7240170878840297
External Links
- ChEBI
- 9522
- PubChem
- 442988
- Chemistry Dashboard
- DTXSID60332031
- Phenol-Explorer
- 421
Taxonomy
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
Spectra
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Black tea | Teas and herbal teas | Publications | Show | |
| Green tea | Teas and herbal teas | Publications | Show |
Metabolism
No metabolism information available
Theogallin